GENERAL INFO

Title: /C60ACET/OPTFREQ A7P
Browse item: https://iochem.udg.edu:8443/browse/handle/100/900
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: -3011.75852960 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8588 -4.3531 -0.5514 4.4711

Quadrupole moment

XX YY ZZ XY XZ YZ
-386.7118 -391.0263 -384.4784 -26.7231 -2.7223 0.3679

JOB |

Energies

Energy Value Units
SCF Done: -3011.75852959 Eh
Zero-point correction 0.443588 Eh
Thermal correction to Energy 0.471881 Eh
Thermal correction to Enthalpy 0.472825 Eh
Thermal correction to Gibbs Free Energy 0.391730 Eh
Sum of electronic and zero-point Energies -3011.314942 Eh
Sum of electronic and thermal Energies -3011.286648 Eh
Sum of electronic and thermal Enthalpies -3011.285704 Eh
Sum of electronic and thermal Free Energies -3011.366800 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8589 -4.3530 -0.5516 4.4711

Quadrupole moment

XX YY ZZ XY XZ YZ
-386.7121 -391.0264 -384.4786 -26.7232 -2.7220 0.3676

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