GENERAL INFO

Title: /C60ACET/OPTFREQ A8P
Browse item: https://iochem.udg.edu:8443/browse/handle/100/894
Program: Gaussian 09 AM64L-G09RevD.01
Author: Artigas, Albert
Formula: C 64 H 4 Cl 1 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: -3011.77671944 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2209 4.5918 1.1989 4.7509

Quadrupole moment

XX YY ZZ XY XZ YZ
-389.7752 -389.6085 -386.7799 26.7061 6.9294 -2.9960

JOB |

Energies

Energy Value Units
SCF Done: -3011.77671944 Eh
Zero-point correction 0.445676 Eh
Thermal correction to Energy 0.473406 Eh
Thermal correction to Enthalpy 0.474350 Eh
Thermal correction to Gibbs Free Energy 0.394694 Eh
Sum of electronic and zero-point Energies -3011.331044 Eh
Sum of electronic and thermal Energies -3011.303313 Eh
Sum of electronic and thermal Enthalpies -3011.302369 Eh
Sum of electronic and thermal Free Energies -3011.382026 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2210 4.5917 1.1990 4.7508

Quadrupole moment

XX YY ZZ XY XZ YZ
-389.7748 -389.6086 -386.7799 26.7061 6.9295 -2.9960

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