GENERAL INFO

Title: /C60ACET/OPTFREQ A6A7_66
Browse item: https://iochem.udg.edu:8443/browse/handle/100/912
Program: Gaussian 09 AM64L-G09RevD.01
Author: Artigas, Albert
Formula: C 82 H 19 Cl 1 P 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: -4048.18133428 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0691 3.9533 -2.0054 4.8919

Quadrupole moment

XX YY ZZ XY XZ YZ
-494.6470 -500.8336 -494.3614 -22.0321 13.1388 8.4616

JOB |

Energies

Energy Value Units
SCF Done: -4048.18133428 Eh
Zero-point correction 0.716832 Eh
Thermal correction to Energy 0.762345 Eh
Thermal correction to Enthalpy 0.763289 Eh
Thermal correction to Gibbs Free Energy 0.643289 Eh
Sum of electronic and zero-point Energies -4047.464502 Eh
Sum of electronic and thermal Energies -4047.418989 Eh
Sum of electronic and thermal Enthalpies -4047.418045 Eh
Sum of electronic and thermal Free Energies -4047.538045 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0689 3.9532 -2.0053 4.8918

Quadrupole moment

XX YY ZZ XY XZ YZ
-494.6452 -500.8327 -494.3618 -22.0319 13.1387 8.4610

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