GENERAL INFO

Title: /C60ACET/OPTFREQ A8P_56
Browse item: https://iochem.udg.edu:8443/browse/handle/100/893
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: -3011.71319329 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1898 1.0641 0.0005 3.3626

Quadrupole moment

XX YY ZZ XY XZ YZ
-421.2113 -383.3254 -383.6362 -8.2908 -0.0033 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -3011.71319329 Eh
Zero-point correction 0.443683 Eh
Thermal correction to Energy 0.471664 Eh
Thermal correction to Enthalpy 0.472608 Eh
Thermal correction to Gibbs Free Energy 0.391619 Eh
Sum of electronic and zero-point Energies -3011.269511 Eh
Sum of electronic and thermal Energies -3011.241529 Eh
Sum of electronic and thermal Enthalpies -3011.240585 Eh
Sum of electronic and thermal Free Energies -3011.321574 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1897 1.0640 0.0005 3.3625

Quadrupole moment

XX YY ZZ XY XZ YZ
-421.2116 -383.3254 -383.6361 -8.2908 -0.0033 -0.0003

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