GENERAL INFO

Title: /C60ACET/OPTFREQ A6C7_66
Browse item: https://iochem.udg.edu:8443/browse/handle/100/911
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: -4048.14413558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2499 0.1999 3.6761 7.2536

Quadrupole moment

XX YY ZZ XY XZ YZ
-474.2123 -490.6521 -502.0495 -2.6191 -15.3773 -4.1080

JOB |

Energies

Energy Value Units
SCF Done: -4048.14413558 Eh
Zero-point correction 0.715604 Eh
Thermal correction to Energy 0.761621 Eh
Thermal correction to Enthalpy 0.762565 Eh
Thermal correction to Gibbs Free Energy 0.638910 Eh
Sum of electronic and zero-point Energies -4047.428531 Eh
Sum of electronic and thermal Energies -4047.382514 Eh
Sum of electronic and thermal Enthalpies -4047.381570 Eh
Sum of electronic and thermal Free Energies -4047.505225 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2497 0.1999 3.6761 7.2535

Quadrupole moment

XX YY ZZ XY XZ YZ
-474.2108 -490.6519 -502.0492 -2.6193 -15.3773 -4.1079

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