GENERAL INFO

Title: /C60ACET/OPTFREQ B2
Browse item: https://iochem.udg.edu:8443/browse/handle/100/889
Program: Gaussian 09 AM64L-G09RevD.01
Author: Artigas, Albert
Formula: C 96 H 30 Cl 1 P 2 Rh 1
Calculation type: Geometry optimization Minimum
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: -4929.84383328 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.4739 -0.2645 -3.7359 11.1234

Quadrupole moment

XX YY ZZ XY XZ YZ
-569.2184 -576.6956 -585.3590 -0.4084 -11.8618 -3.0694

JOB |

Energies

Energy Value Units
SCF Done: -4929.84383327 Eh
Zero-point correction 0.928352 Eh
Thermal correction to Energy 0.987784 Eh
Thermal correction to Enthalpy 0.988729 Eh
Thermal correction to Gibbs Free Energy 0.836158 Eh
Sum of electronic and zero-point Energies -4928.915482 Eh
Sum of electronic and thermal Energies -4928.856049 Eh
Sum of electronic and thermal Enthalpies -4928.855105 Eh
Sum of electronic and thermal Free Energies -4929.007675 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.4740 -0.2645 -3.7359 11.1235

Quadrupole moment

XX YY ZZ XY XZ YZ
-569.2202 -576.6955 -585.3589 -0.4087 -11.8617 -3.0693

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