GENERAL INFO

Title: /C60ACET/OPTFREQ B3B4
Browse item: https://iochem.udg.edu:8443/browse/handle/100/887
Program: Gaussian 09 AM64L-G09RevD.01
Author: Artigas, Albert
Formula: C 98 H 32 Cl 1 P 2 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: -5007.17861027 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.5410 -1.3296 2.9686 10.0802

Quadrupole moment

XX YY ZZ XY XZ YZ
-578.5795 -583.5523 -598.7431 0.8790 -11.0042 4.1743

JOB |

Energies

Energy Value Units
SCF Done: -5007.17861027 Eh
Zero-point correction 0.958513 Eh
Thermal correction to Energy 1.019363 Eh
Thermal correction to Enthalpy 1.020307 Eh
Thermal correction to Gibbs Free Energy 0.867878 Eh
Sum of electronic and zero-point Energies -5006.220097 Eh
Sum of electronic and thermal Energies -5006.159247 Eh
Sum of electronic and thermal Enthalpies -5006.158303 Eh
Sum of electronic and thermal Free Energies -5006.310732 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.5409 -1.3296 2.9683 10.0801

Quadrupole moment

XX YY ZZ XY XZ YZ
-578.5791 -583.5523 -598.7428 0.8791 -11.0043 4.1743

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