GENERAL INFO

Title: /C60ACET/OPTFREQ A6
Browse item: https://iochem.udg.edu:8443/browse/handle/100/914
Program: Gaussian 09 AM64L-G09RevD.01
Author: Artigas, Albert
Formula: C 82 H 19 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: -4048.18550391 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1898 4.1438 -1.6106 4.6023

Quadrupole moment

XX YY ZZ XY XZ YZ
-496.9596 -502.1387 -492.7017 -20.2332 11.4624 6.7798

JOB |

Energies

Energy Value Units
SCF Done: -4048.18550392 Eh
Zero-point correction 0.717485 Eh
Thermal correction to Energy 0.763503 Eh
Thermal correction to Enthalpy 0.764447 Eh
Thermal correction to Gibbs Free Energy 0.643320 Eh
Sum of electronic and zero-point Energies -4047.468018 Eh
Sum of electronic and thermal Energies -4047.422001 Eh
Sum of electronic and thermal Enthalpies -4047.421057 Eh
Sum of electronic and thermal Free Energies -4047.542184 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1898 4.1437 -1.6105 4.6022

Quadrupole moment

XX YY ZZ XY XZ YZ
-496.9600 -502.1384 -492.7018 -20.2332 11.4625 6.7797

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