GENERAL INFO

Title: /C60ACET/OPTFREQ B5P_56
Browse item: https://iochem.udg.edu:8443/browse/handle/100/874
Program: Gaussian 09 AM64L-G09RevD.01
Author: Artigas, Albert
Formula: C 80 H 17 Cl 1 P 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: -3970.77701776 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0619 3.8974 3.2243 6.4872

Quadrupole moment

XX YY ZZ XY XZ YZ
-461.8558 -493.8524 -487.0592 -18.2434 -10.5912 -8.6576

JOB |

Energies

Energy Value Units
SCF Done: -3970.77701776 Eh
Zero-point correction 0.684773 Eh
Thermal correction to Energy 0.728802 Eh
Thermal correction to Enthalpy 0.729746 Eh
Thermal correction to Gibbs Free Energy 0.611903 Eh
Sum of electronic and zero-point Energies -3970.092245 Eh
Sum of electronic and thermal Energies -3970.048216 Eh
Sum of electronic and thermal Enthalpies -3970.047271 Eh
Sum of electronic and thermal Free Energies -3970.165115 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0618 3.8975 3.2241 6.4872

Quadrupole moment

XX YY ZZ XY XZ YZ
-461.8556 -493.8522 -487.0588 -18.2433 -10.5912 -8.6576

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