GENERAL INFO

Title: /C60ACET/OPTFREQ A4
Browse item: https://iochem.udg.edu:8443/browse/handle/100/917
Program: Gaussian 09 AM64L-G09RevD.01
Author: Artigas, Albert
Formula: C 40 H 34 Cl 1 P 2 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: -2798.14319775 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3011 6.1942 3.2545 7.0036

Quadrupole moment

XX YY ZZ XY XZ YZ
-264.8934 -291.3961 -271.6433 1.7054 3.9905 -5.3986

JOB |

Energies

Energy Value Units
SCF Done: -2798.14319775 Eh
Zero-point correction 0.615733 Eh
Thermal correction to Energy 0.656720 Eh
Thermal correction to Enthalpy 0.657664 Eh
Thermal correction to Gibbs Free Energy 0.539469 Eh
Sum of electronic and zero-point Energies -2797.527465 Eh
Sum of electronic and thermal Energies -2797.486478 Eh
Sum of electronic and thermal Enthalpies -2797.485534 Eh
Sum of electronic and thermal Free Energies -2797.603729 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3011 6.1942 3.2545 7.0036

Quadrupole moment

XX YY ZZ XY XZ YZ
-264.8935 -291.3963 -271.6434 1.7055 3.9905 -5.3986

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