GENERAL INFO

Title: /C60ACET/OPTFREQ B5P
Browse item: https://iochem.udg.edu:8443/browse/handle/100/875
Program: Gaussian 09 AM64L-G09RevD.01
Author: Artigas, Albert
Formula: C 80 H 17 Cl 1 P 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: -3970.78159766 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3748 3.7431 -0.3304 8.2770

Quadrupole moment

XX YY ZZ XY XZ YZ
-451.3897 -494.0002 -480.7991 -12.8204 2.6299 2.1679

JOB |

Energies

Energy Value Units
SCF Done: -3970.78159766 Eh
Zero-point correction 0.684675 Eh
Thermal correction to Energy 0.728901 Eh
Thermal correction to Enthalpy 0.729845 Eh
Thermal correction to Gibbs Free Energy 0.609213 Eh
Sum of electronic and zero-point Energies -3970.096923 Eh
Sum of electronic and thermal Energies -3970.052696 Eh
Sum of electronic and thermal Enthalpies -3970.051752 Eh
Sum of electronic and thermal Free Energies -3970.172385 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3748 3.7431 -0.3303 8.2769

Quadrupole moment

XX YY ZZ XY XZ YZ
-451.3891 -494.0003 -480.7992 -12.8204 2.6300 2.1678

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