GENERAL INFO

Title: /C60ACET/OPTFREQ C7P_66
Browse item: https://iochem.udg.edu:8443/browse/handle/100/859
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: -3011.80400143 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5763 -4.3929 -0.0001 4.4306

Quadrupole moment

XX YY ZZ XY XZ YZ
-391.1852 -390.9836 -384.4429 -27.9860 -0.0010 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -3011.80400143 Eh
Zero-point correction 0.446663 Eh
Thermal correction to Energy 0.474077 Eh
Thermal correction to Enthalpy 0.475022 Eh
Thermal correction to Gibbs Free Energy 0.394976 Eh
Sum of electronic and zero-point Energies -3011.357339 Eh
Sum of electronic and thermal Energies -3011.329924 Eh
Sum of electronic and thermal Enthalpies -3011.328980 Eh
Sum of electronic and thermal Free Energies -3011.409026 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5762 -4.3928 -0.0001 4.4305

Quadrupole moment

XX YY ZZ XY XZ YZ
-391.1847 -390.9836 -384.4430 -27.9858 -0.0010 -0.0003

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