GENERAL INFO

Title: /C60ACET/OPTFREQ A7PA8P_66
Browse item: https://iochem.udg.edu:8443/browse/handle/100/897
Program: Gaussian 09 AM64L-G09RevD.01
Author: Artigas, Albert
Formula: C 64 H 4 Cl 1 Rh 1
Calculation type: Geometry optimization TS
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: -3011.71343502 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1672 -4.8668 0.2444 4.8758

Quadrupole moment

XX YY ZZ XY XZ YZ
-395.2490 -390.9624 -383.4062 -30.6415 1.3053 0.1134

JOB |

Energies

Energy Value Units
SCF Done: -3011.71343503 Eh
Zero-point correction 0.442633 Eh
Thermal correction to Energy 0.470370 Eh
Thermal correction to Enthalpy 0.471314 Eh
Thermal correction to Gibbs Free Energy 0.391297 Eh
Sum of electronic and zero-point Energies -3011.270802 Eh
Sum of electronic and thermal Energies -3011.243065 Eh
Sum of electronic and thermal Enthalpies -3011.242121 Eh
Sum of electronic and thermal Free Energies -3011.322138 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1671 -4.8668 0.2443 4.8758

Quadrupole moment

XX YY ZZ XY XZ YZ
-395.2494 -390.9623 -383.4061 -30.6415 1.3050 0.1136

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