GENERAL INFO

Title: /C60ACET/OPTFREQ B6_56
Browse item: https://iochem.udg.edu:8443/browse/handle/100/870
Program: Gaussian 09 AM64L-G09RevD.01
Author: Artigas, Albert
Formula: C 82 H 19 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: -4048.12013886 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9426 2.6977 2.9690 7.1698

Quadrupole moment

XX YY ZZ XY XZ YZ
-474.5860 -497.2195 -498.0202 8.8787 11.9988 -7.9252

JOB |

Energies

Energy Value Units
SCF Done: -4048.12013886 Eh
Zero-point correction 0.714191 Eh
Thermal correction to Energy 0.761181 Eh
Thermal correction to Enthalpy 0.762125 Eh
Thermal correction to Gibbs Free Energy 0.639419 Eh
Sum of electronic and zero-point Energies -4047.405948 Eh
Sum of electronic and thermal Energies -4047.358958 Eh
Sum of electronic and thermal Enthalpies -4047.358014 Eh
Sum of electronic and thermal Free Energies -4047.480720 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9425 2.6979 2.9690 7.1698

Quadrupole moment

XX YY ZZ XY XZ YZ
-474.5853 -497.2196 -498.0202 8.8784 11.9991 -7.9254

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