MolCalcThe Molecule Calculator

Molecule
Thermodynamics
Molecular Orbitals
Vibrational Frequencies
Polarity and Solvation

Molecule Viewer

Molecular Orbitals

1 -2467.18 eV View
2 -529.08 eV View
3 -529.07 eV View
4 -529.07 eV View
5 -529.07 eV View
6 -231.69 eV View
7 -167.37 eV View
8 -167.37 eV View
9 -167.37 eV View
10 -21.89 eV View
11 -16.84 eV View
12 -16.84 eV View
13 -16.84 eV View
14 -4.12 eV View
15 0.04 eV View
16 0.04 eV View
17 0.04 eV View
18 5.96 eV View
19 5.96 eV View
20 6.88 eV View
21 6.88 eV View
22 6.88 eV View
23 7.84 eV View
24 7.84 eV View
25 7.84 eV View
26 29.52 eV View
27 29.67 eV View
28 29.68 eV View
29 29.68 eV View

Vibrational Frequencies

Vibration
Vectors
Balls

1 329.04 cm^-1 View
2 329.05 cm^-1 View
3 454.80 cm^-1 View
4 454.83 cm^-1 View
5 454.86 cm^-1 View
6 662.15 cm^-1 View
7 849.93 cm^-1 View
8 849.96 cm^-1 View
9 849.98 cm^-1 View

Aqueous Solvation Energy at 298.15 K

Surface
Dipole
Translucent Molecule

Property	Value	Unit
Total Solvation Energy	-1000.08	kJ mol^-1
Polar Solvation Energy	-1006.13	kJ mol^-1
Nonpolar Solvation Energy	6.06	kJ mol^-1

Surface Area	89.85	Å²
Charge of Molecule	-2
Dipole	0.01	Debye