GENERAL INFO

Title: /C60ACET/OPTFREQ B6PA7P
Browse item: https://iochem.udg.edu:8443/browse/handle/100/865
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: -3011.68803019 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8197 -4.6655 1.1397 5.1359

Quadrupole moment

XX YY ZZ XY XZ YZ
-380.8893 -390.3003 -385.2834 -27.7009 7.6624 1.9583

JOB |

Energies

Energy Value Units
SCF Done: -3011.68803019 Eh
Zero-point correction 0.439535 Eh
Thermal correction to Energy 0.468221 Eh
Thermal correction to Enthalpy 0.469165 Eh
Thermal correction to Gibbs Free Energy 0.386973 Eh
Sum of electronic and zero-point Energies -3011.248495 Eh
Sum of electronic and thermal Energies -3011.219809 Eh
Sum of electronic and thermal Enthalpies -3011.218865 Eh
Sum of electronic and thermal Free Energies -3011.301058 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8199 -4.6656 1.1398 5.1361

Quadrupole moment

XX YY ZZ XY XZ YZ
-380.8899 -390.3004 -385.2835 -27.7010 7.6620 1.9584

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