GENERAL INFO

Title: C60CPH-65-La3+-Int
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/88338
Program: Gaussian 16 EM64L-G16RevA.03
Author: Cui, Chengxing
Formula: C65H6La
Calculation type: Geometry optimization Minimum
Method(s): RM062X
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 3 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2913.98791070 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-18.5305 -1.0354 -0.5336 18.5670

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.1662 -321.3609 -321.6367 -8.6846 -0.8903 -2.5117

JOB |

Energies

Energy Value Units
SCF Done: -2913.98791070 Eh
Zero-point correction 0.478763 Eh
Thermal correction to Energy 0.506417 Eh
Thermal correction to Enthalpy 0.507361 Eh
Thermal correction to Gibbs Free Energy 0.425758 Eh
Sum of electronic and zero-point Energies -2913.509147 Eh
Sum of electronic and thermal Energies -2913.481494 Eh
Sum of electronic and thermal Enthalpies -2913.480550 Eh
Sum of electronic and thermal Free Energies -2913.562153 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-18.5304 -1.0355 -0.5336 18.5670

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.1661 -321.3608 -321.6369 -8.6846 -0.8902 -2.5116

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