GENERAL INFO

Title: /C60ACET/OPTFREQ B6P
Browse item: https://iochem.udg.edu:8443/browse/handle/100/867
Program: Gaussian 09 AM64L-G09RevD.01
Author: Artigas, Albert
Formula: C 64 H 4 Cl 1 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: -3011.69832995 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8396 -3.6552 1.9006 4.2045

Quadrupole moment

XX YY ZZ XY XZ YZ
-386.2754 -389.2670 -385.4608 -21.6835 12.7262 3.0789

JOB |

Energies

Energy Value Units
SCF Done: -3011.69832995 Eh
Zero-point correction 0.439406 Eh
Thermal correction to Energy 0.468880 Eh
Thermal correction to Enthalpy 0.469824 Eh
Thermal correction to Gibbs Free Energy 0.385507 Eh
Sum of electronic and zero-point Energies -3011.258923 Eh
Sum of electronic and thermal Energies -3011.229450 Eh
Sum of electronic and thermal Enthalpies -3011.228506 Eh
Sum of electronic and thermal Free Energies -3011.312823 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8397 -3.6553 1.9006 4.2045

Quadrupole moment

XX YY ZZ XY XZ YZ
-386.2755 -389.2670 -385.4608 -21.6834 12.7262 3.0790

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