GENERAL INFO

Title: C60CPH-66-La3+-P
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/88334
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: -2914.00237136 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3641 -3.7474 -0.3274 4.0014

Quadrupole moment

XX YY ZZ XY XZ YZ
-255.1429 -306.4034 -313.9315 1.7889 0.2813 -0.2174

JOB |

Energies

Energy Value Units
SCF Done: -2914.00237136 Eh
Zero-point correction 0.482325 Eh
Thermal correction to Energy 0.508608 Eh
Thermal correction to Enthalpy 0.509553 Eh
Thermal correction to Gibbs Free Energy 0.431966 Eh
Sum of electronic and zero-point Energies -2913.520047 Eh
Sum of electronic and thermal Energies -2913.493763 Eh
Sum of electronic and thermal Enthalpies -2913.492819 Eh
Sum of electronic and thermal Free Energies -2913.570406 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3642 -3.7473 -0.3275 4.0013

Quadrupole moment

XX YY ZZ XY XZ YZ
-255.1430 -306.4036 -313.9314 1.7887 0.2813 -0.2172

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