GENERAL INFO

Title: La3+@C60
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/88345
Program: Gaussian 16 EM64L-G16RevA.03
Author: Cui, Chengxing
Formula: C60La
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: -2719.91179125 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6064 -0.0012 -0.0035 3.6064

Quadrupole moment

XX YY ZZ XY XZ YZ
-273.0685 -279.0162 -279.0187 0.0025 -0.0019 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -2719.91179125 Eh
Zero-point correction 0.383218 Eh
Thermal correction to Energy 0.405703 Eh
Thermal correction to Enthalpy 0.406647 Eh
Thermal correction to Gibbs Free Energy 0.335844 Eh
Sum of electronic and zero-point Energies -2719.528573 Eh
Sum of electronic and thermal Energies -2719.506089 Eh
Sum of electronic and thermal Enthalpies -2719.505144 Eh
Sum of electronic and thermal Free Energies -2719.575947 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6063 -0.0012 -0.0036 3.6063

Quadrupole moment

XX YY ZZ XY XZ YZ
-273.0685 -279.0162 -279.0187 0.0025 -0.0018 0.0003

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