GENERAL INFO

Title: /C60ACET/OPTFREQ B5PP
Browse item: https://iochem.udg.edu:8443/browse/handle/100/873
Program: Gaussian 09 AM64L-G09RevD.01
Author: Artigas, Albert
Formula: C 62 H 2 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: -2934.33618756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8107 1.2354 -1.5949 3.4597

Quadrupole moment

XX YY ZZ XY XZ YZ
-395.0680 -371.8982 -375.2402 -8.9084 9.1702 2.7105

JOB |

Energies

Energy Value Units
SCF Done: -2934.33618756 Eh
Zero-point correction 0.409910 Eh
Thermal correction to Energy 0.436468 Eh
Thermal correction to Enthalpy 0.437412 Eh
Thermal correction to Gibbs Free Energy 0.358804 Eh
Sum of electronic and zero-point Energies -2933.926278 Eh
Sum of electronic and thermal Energies -2933.899720 Eh
Sum of electronic and thermal Enthalpies -2933.898775 Eh
Sum of electronic and thermal Free Energies -2933.977384 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8107 1.2353 -1.5948 3.4596

Quadrupole moment

XX YY ZZ XY XZ YZ
-395.0669 -371.8984 -375.2404 -8.9085 9.1702 2.7104

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