GENERAL INFO

Title: /C60ACET/OPTFREQ B3
Browse item: https://iochem.udg.edu:8443/browse/handle/100/888
Program: Gaussian 09 AM64L-G09RevD.01
Author: Artigas, Albert
Formula: C 98 H 32 Cl 1 P 2 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: -5007.20770040 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.0314 -1.1060 -2.5715 10.4147

Quadrupole moment

XX YY ZZ XY XZ YZ
-580.4982 -584.2115 -597.1351 1.2643 -8.7197 -1.2845

JOB |

Energies

Energy Value Units
SCF Done: -5007.20770040 Eh
Zero-point correction 0.958420 Eh
Thermal correction to Energy 1.020423 Eh
Thermal correction to Enthalpy 1.021367 Eh
Thermal correction to Gibbs Free Energy 0.865195 Eh
Sum of electronic and zero-point Energies -5006.249281 Eh
Sum of electronic and thermal Energies -5006.187277 Eh
Sum of electronic and thermal Enthalpies -5006.186333 Eh
Sum of electronic and thermal Free Energies -5006.342506 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.0316 -1.1061 -2.5714 10.4148

Quadrupole moment

XX YY ZZ XY XZ YZ
-580.5015 -584.2124 -597.1354 1.2644 -8.7201 -1.2846

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