GENERAL INFO

Title: /C60ACET/OPTFREQ A8
Browse item: https://iochem.udg.edu:8443/browse/handle/100/896
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: -4048.21604562 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1782 4.4086 2.6458 7.2973

Quadrupole moment

XX YY ZZ XY XZ YZ
-479.5970 -507.3291 -493.6580 -21.8449 -10.2069 -7.8936

JOB |

Energies

Energy Value Units
SCF Done: -4048.21604562 Eh
Zero-point correction 0.721767 Eh
Thermal correction to Energy 0.766812 Eh
Thermal correction to Enthalpy 0.767756 Eh
Thermal correction to Gibbs Free Energy 0.648233 Eh
Sum of electronic and zero-point Energies -4047.494279 Eh
Sum of electronic and thermal Energies -4047.449234 Eh
Sum of electronic and thermal Enthalpies -4047.448290 Eh
Sum of electronic and thermal Free Energies -4047.567812 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1783 4.4086 2.6458 7.2973

Quadrupole moment

XX YY ZZ XY XZ YZ
-479.5981 -507.3292 -493.6581 -21.8450 -10.2069 -7.8938

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