GENERAL INFO

Title: /C60ACET/OPTFREQ B4PPB5PP
Browse item: https://iochem.udg.edu:8443/browse/handle/100/879
Program: Gaussian 09 AM64L-G09RevD.01
Author: Artigas, Albert
Formula: C 62 H 2 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: -2934.28492315 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1824 -3.5162 0.0710 4.7431

Quadrupole moment

XX YY ZZ XY XZ YZ
-396.6313 -372.6398 -373.9607 -21.9358 1.6548 -1.3738

JOB |

Energies

Energy Value Units
SCF Done: -2934.28492315 Eh
Zero-point correction 0.406529 Eh
Thermal correction to Energy 0.433315 Eh
Thermal correction to Enthalpy 0.434259 Eh
Thermal correction to Gibbs Free Energy 0.355354 Eh
Sum of electronic and zero-point Energies -2933.878394 Eh
Sum of electronic and thermal Energies -2933.851608 Eh
Sum of electronic and thermal Enthalpies -2933.850664 Eh
Sum of electronic and thermal Free Energies -2933.929569 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1824 -3.5162 0.0711 4.7430

Quadrupole moment

XX YY ZZ XY XZ YZ
-396.6310 -372.6399 -373.9608 -21.9358 1.6549 -1.3738

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