GENERAL INFO

Title: /C60ACET/OPTFREQ A10
Browse item: https://iochem.udg.edu:8443/browse/handle/100/923
Program: Gaussian 09 AM64L-G09RevD.01
Author: Artigas, Albert
Formula: C 102 H 36 Cl 1 P 2 Rh 1
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -5162.02176403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8912 -2.7345 5.5404 7.8802

Quadrupole moment

XX YY ZZ XY XZ YZ
-598.2125 -609.5964 -640.6368 -6.6809 22.4894 8.8329

JOB |

Energies

Energy Value Units
SCF Done: -5162.02176403 Eh
Zero-point correction 1.026451 Eh
Thermal correction to Energy 1.092452 Eh
Thermal correction to Enthalpy 1.093396 Eh
Thermal correction to Gibbs Free Energy 0.926791 Eh
Sum of electronic and zero-point Energies -5160.995313 Eh
Sum of electronic and thermal Energies -5160.929312 Eh
Sum of electronic and thermal Enthalpies -5160.928368 Eh
Sum of electronic and thermal Free Energies -5161.094973 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8912 -2.7345 5.5404 7.8802

Quadrupole moment

XX YY ZZ XY XZ YZ
-598.2135 -609.5968 -640.6369 -6.6809 22.4896 8.8329

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