GENERAL INFO

Title: C60CPH-65-La3+-TS
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/88336
Program: Gaussian 16 EM64L-G16RevA.03
Author: Cui, Chengxing
Formula: C65H6La
Calculation type: Geometry optimization TS
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: -2913.95745891 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4585 -1.4221 -0.0004 5.6407

Quadrupole moment

XX YY ZZ XY XZ YZ
-245.0978 -310.1556 -312.0961 2.7681 -0.0020 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -2913.95745891 Eh
Zero-point correction 0.477140 Eh
Thermal correction to Energy 0.504880 Eh
Thermal correction to Enthalpy 0.505825 Eh
Thermal correction to Gibbs Free Energy 0.422593 Eh
Sum of electronic and zero-point Energies -2913.480319 Eh
Sum of electronic and thermal Energies -2913.452578 Eh
Sum of electronic and thermal Enthalpies -2913.451634 Eh
Sum of electronic and thermal Free Energies -2913.534866 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4585 -1.4221 -0.0004 5.6407

Quadrupole moment

XX YY ZZ XY XZ YZ
-245.0978 -310.1556 -312.0961 2.7681 -0.0021 0.0001

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