GENERAL INFO

Title: /C60ACET/OPTFREQ PRODUCT_56
Browse item: https://iochem.udg.edu:8443/browse/handle/100/856
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: -2441.21764099 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3653 0.0000 0.0837 2.3668

Quadrupole moment

XX YY ZZ XY XZ YZ
-338.7007 -353.9221 -358.9496 0.0000 1.0034 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -2441.21764099 Eh
Zero-point correction 0.443151 Eh
Thermal correction to Energy 0.467631 Eh
Thermal correction to Enthalpy 0.468575 Eh
Thermal correction to Gibbs Free Energy 0.396657 Eh
Sum of electronic and zero-point Energies -2440.774490 Eh
Sum of electronic and thermal Energies -2440.750010 Eh
Sum of electronic and thermal Enthalpies -2440.749066 Eh
Sum of electronic and thermal Free Energies -2440.820984 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3654 0.0001 0.0837 2.3669

Quadrupole moment

XX YY ZZ XY XZ YZ
-338.7011 -353.9216 -358.9498 0.0002 1.0033 0.0000

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