GENERAL INFO

Title: /C60ACET/OPTFREQ B4PPB5PP_56
Browse item: https://iochem.udg.edu:8443/browse/handle/100/878
Program: Gaussian 09 AM64L-G09RevD.01
Author: Artigas, Albert
Formula: C 62 H 2 Cl 1 Rh 1
Calculation type: Geometry optimization TS
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: -2934.27367080 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1362 -3.7861 -0.1982 4.3517

Quadrupole moment

XX YY ZZ XY XZ YZ
-391.0849 -375.0164 -372.9200 24.4603 2.4666 0.2080

JOB |

Energies

Energy Value Units
SCF Done: -2934.27367080 Eh
Zero-point correction 0.405145 Eh
Thermal correction to Energy 0.431860 Eh
Thermal correction to Enthalpy 0.432804 Eh
Thermal correction to Gibbs Free Energy 0.354765 Eh
Sum of electronic and zero-point Energies -2933.868526 Eh
Sum of electronic and thermal Energies -2933.841811 Eh
Sum of electronic and thermal Enthalpies -2933.840867 Eh
Sum of electronic and thermal Free Energies -2933.918906 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1364 -3.7862 -0.1982 4.3519

Quadrupole moment

XX YY ZZ XY XZ YZ
-391.0852 -375.0159 -372.9198 24.4602 2.4666 0.2080

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