GENERAL INFO

Title: /C60ACET/OPTFREQ A5P
Browse item: https://iochem.udg.edu:8443/browse/handle/100/915
Program: Gaussian 09 AM64L-G09RevD.01
Author: Artigas, Albert
Formula: C 4 H 4 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: -725.265070402 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1146 0.0000 -2.0988 2.9793

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1411 -52.9560 -56.9043 0.0000 4.0635 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -725.265070402 Eh
Zero-point correction 0.063877 Eh
Thermal correction to Energy 0.070671 Eh
Thermal correction to Enthalpy 0.071616 Eh
Thermal correction to Gibbs Free Energy 0.031012 Eh
Sum of electronic and zero-point Energies -725.201193 Eh
Sum of electronic and thermal Energies -725.194399 Eh
Sum of electronic and thermal Enthalpies -725.193455 Eh
Sum of electronic and thermal Free Energies -725.234058 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1146 0.0000 -2.0988 2.9793

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1411 -52.9560 -56.9043 0.0000 4.0635 0.0001

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