GENERAL INFO

Title: /C60ACET/OPTFREQ A7PA8P_56
Browse item: https://iochem.udg.edu:8443/browse/handle/100/898
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: -3011.69540920 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1966 2.6619 -1.0700 3.1084

Quadrupole moment

XX YY ZZ XY XZ YZ
-413.3031 -384.8344 -384.5728 18.0676 -4.8094 0.9439

JOB |

Energies

Energy Value Units
SCF Done: -3011.69540920 Eh
Zero-point correction 0.441474 Eh
Thermal correction to Energy 0.469281 Eh
Thermal correction to Enthalpy 0.470226 Eh
Thermal correction to Gibbs Free Energy 0.389739 Eh
Sum of electronic and zero-point Energies -3011.253935 Eh
Sum of electronic and thermal Energies -3011.226128 Eh
Sum of electronic and thermal Enthalpies -3011.225184 Eh
Sum of electronic and thermal Free Energies -3011.305670 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1964 2.6617 -1.0699 3.1081

Quadrupole moment

XX YY ZZ XY XZ YZ
-413.3036 -384.8345 -384.5728 18.0679 -4.8097 0.9441

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