GENERAL INFO

Title: /C60ACET/OPTFREQ PRODUCT
Browse item: https://iochem.udg.edu:8443/browse/handle/100/857
Program: Gaussian 09 AM64L-G09RevD.01
Author: Artigas, Albert
Formula: C 64 H 4
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: -2441.24498186 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6746 0.0000 0.0000 2.6746

Quadrupole moment

XX YY ZZ XY XZ YZ
-337.7313 -354.2600 -359.4672 0.0000 -0.0002 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -2441.24498186 Eh
Zero-point correction 0.443671 Eh
Thermal correction to Energy 0.468043 Eh
Thermal correction to Enthalpy 0.468987 Eh
Thermal correction to Gibbs Free Energy 0.397279 Eh
Sum of electronic and zero-point Energies -2440.801311 Eh
Sum of electronic and thermal Energies -2440.776939 Eh
Sum of electronic and thermal Enthalpies -2440.775995 Eh
Sum of electronic and thermal Free Energies -2440.847703 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6745 0.0000 0.0000 2.6745

Quadrupole moment

XX YY ZZ XY XZ YZ
-337.7310 -354.2597 -359.4677 0.0000 -0.0002 0.0001

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