GENERAL INFO

Title: /C60ACET/OPTFREQ B5PP_56
Browse item: https://iochem.udg.edu:8443/browse/handle/100/872
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: -2934.30912813 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1329 0.8365 -1.1682 6.2989

Quadrupole moment

XX YY ZZ XY XZ YZ
-413.2847 -368.9536 -372.5712 -7.2357 7.8937 1.5996

JOB |

Energies

Energy Value Units
SCF Done: -2934.30912813 Eh
Zero-point correction 0.408712 Eh
Thermal correction to Energy 0.435462 Eh
Thermal correction to Enthalpy 0.436406 Eh
Thermal correction to Gibbs Free Energy 0.357211 Eh
Sum of electronic and zero-point Energies -2933.900416 Eh
Sum of electronic and thermal Energies -2933.873666 Eh
Sum of electronic and thermal Enthalpies -2933.872722 Eh
Sum of electronic and thermal Free Energies -2933.951918 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1328 0.8364 -1.1682 6.2989

Quadrupole moment

XX YY ZZ XY XZ YZ
-413.2840 -368.9538 -372.5713 -7.2356 7.8938 1.5996

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