GENERAL INFO

Title: /C60ACET/OPTFREQ B4PP
Browse item: https://iochem.udg.edu:8443/browse/handle/100/880
Program: Gaussian 09 AM64L-G09RevD.01
Author: Artigas, Albert
Formula: C 62 H 2 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: -2934.32408648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7763 -3.7697 0.0002 3.8488

Quadrupole moment

XX YY ZZ XY XZ YZ
-380.2914 -376.5818 -372.0742 22.3691 -0.0018 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -2934.32408648 Eh
Zero-point correction 0.406359 Eh
Thermal correction to Energy 0.434066 Eh
Thermal correction to Enthalpy 0.435011 Eh
Thermal correction to Gibbs Free Energy 0.354292 Eh
Sum of electronic and zero-point Energies -2933.917728 Eh
Sum of electronic and thermal Energies -2933.890020 Eh
Sum of electronic and thermal Enthalpies -2933.889076 Eh
Sum of electronic and thermal Free Energies -2933.969795 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7764 -3.7696 0.0002 3.8487

Quadrupole moment

XX YY ZZ XY XZ YZ
-380.2910 -376.5821 -372.0742 22.3689 -0.0018 -0.0001

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