GENERAL INFO

Title: /C60ACET/OPTFREQ A10_56
Browse item: https://iochem.udg.edu:8443/browse/handle/100/922
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: -5161.99160046 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.5508 -2.2446 -3.0922 10.2868

Quadrupole moment

XX YY ZZ XY XZ YZ
-588.0473 -615.7396 -617.9764 6.1735 2.3521 -5.0126

JOB |

Energies

Energy Value Units
SCF Done: -5161.99160046 Eh
Zero-point correction 1.024876 Eh
Thermal correction to Energy 1.091336 Eh
Thermal correction to Enthalpy 1.092280 Eh
Thermal correction to Gibbs Free Energy 0.923125 Eh
Sum of electronic and zero-point Energies -5160.966724 Eh
Sum of electronic and thermal Energies -5160.900265 Eh
Sum of electronic and thermal Enthalpies -5160.899321 Eh
Sum of electronic and thermal Free Energies -5161.068476 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.5509 -2.2448 -3.0922 10.2869

Quadrupole moment

XX YY ZZ XY XZ YZ
-588.0475 -615.7392 -617.9765 6.1732 2.3521 -5.0126

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