GENERAL INFO

Title: C60CPH-65-La3+-P
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/88337
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: -2913.97326011 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8341 -2.3226 0.5494 4.5162

Quadrupole moment

XX YY ZZ XY XZ YZ
-253.2537 -306.4167 -313.6217 -2.4764 -0.0495 -1.0158

JOB |

Energies

Energy Value Units
SCF Done: -2913.97326011 Eh
Zero-point correction 0.481044 Eh
Thermal correction to Energy 0.507425 Eh
Thermal correction to Enthalpy 0.508369 Eh
Thermal correction to Gibbs Free Energy 0.430959 Eh
Sum of electronic and zero-point Energies -2913.492216 Eh
Sum of electronic and thermal Energies -2913.465835 Eh
Sum of electronic and thermal Enthalpies -2913.464891 Eh
Sum of electronic and thermal Free Energies -2913.542301 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8340 -2.3225 0.5493 4.5161

Quadrupole moment

XX YY ZZ XY XZ YZ
-253.2537 -306.4167 -313.6218 -2.4766 -0.0495 -1.0157

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