GENERAL INFO

Title: /C60ACET/OPTFREQ B6P_56
Browse item: https://iochem.udg.edu:8443/browse/handle/100/866
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: -3011.67550807 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1160 -3.9702 0.2248 4.1302

Quadrupole moment

XX YY ZZ XY XZ YZ
-382.3117 -392.0136 -382.2167 23.9028 -2.6942 1.5180

JOB |

Energies

Energy Value Units
SCF Done: -3011.67550807 Eh
Zero-point correction 0.438157 Eh
Thermal correction to Energy 0.467975 Eh
Thermal correction to Enthalpy 0.468919 Eh
Thermal correction to Gibbs Free Energy 0.383951 Eh
Sum of electronic and zero-point Energies -3011.237351 Eh
Sum of electronic and thermal Energies -3011.207533 Eh
Sum of electronic and thermal Enthalpies -3011.206589 Eh
Sum of electronic and thermal Free Energies -3011.291557 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1158 -3.9701 0.2249 4.1300

Quadrupole moment

XX YY ZZ XY XZ YZ
-382.3119 -392.0139 -382.2161 23.9027 -2.6943 1.5181

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