GENERAL INFO

Title: /C60ACET/OPTFREQ A7P_56
Browse item: https://iochem.udg.edu:8443/browse/handle/100/899
Program: Gaussian 09 AM64L-G09RevD.01
Author: Artigas, Albert
Formula: C 64 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: -3011.72341494 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6065 3.4880 1.0727 3.6993

Quadrupole moment

XX YY ZZ XY XZ YZ
-403.8827 -385.5948 -384.8993 -25.0011 -7.7777 -2.1336

JOB |

Energies

Energy Value Units
SCF Done: -3011.72341494 Eh
Zero-point correction 0.441735 Eh
Thermal correction to Energy 0.470264 Eh
Thermal correction to Enthalpy 0.471208 Eh
Thermal correction to Gibbs Free Energy 0.388482 Eh
Sum of electronic and zero-point Energies -3011.281680 Eh
Sum of electronic and thermal Energies -3011.253151 Eh
Sum of electronic and thermal Enthalpies -3011.252207 Eh
Sum of electronic and thermal Free Energies -3011.334933 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6066 3.4882 1.0725 3.6994

Quadrupole moment

XX YY ZZ XY XZ YZ
-403.8829 -385.5950 -384.8988 -25.0012 -7.7774 -2.1339

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