GENERAL INFO

Title: C60CPH-66-La3+-Int
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/88335
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: -2913.98745322 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
18.8556 1.3653 -0.2570 18.9068

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.5261 -319.9334 -323.6650 -0.4589 -1.3071 1.3723

JOB |

Energies

Energy Value Units
SCF Done: -2913.98745322 Eh
Zero-point correction 0.478834 Eh
Thermal correction to Energy 0.506522 Eh
Thermal correction to Enthalpy 0.507466 Eh
Thermal correction to Gibbs Free Energy 0.425484 Eh
Sum of electronic and zero-point Energies -2913.508620 Eh
Sum of electronic and thermal Energies -2913.480931 Eh
Sum of electronic and thermal Enthalpies -2913.479987 Eh
Sum of electronic and thermal Free Energies -2913.561969 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
18.8557 1.3652 -0.2570 18.9068

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.5260 -319.9336 -323.6651 -0.4589 -1.3071 1.3724

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