GENERAL INFO

Title: C60CPH-65-La-TS
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/88352
Program: Gaussian 16 EM64L-G16RevA.03
Author: Cui, Chengxing
Formula: C65H6La
Calculation type: Geometry optimization TS
Method(s): UM062X
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2914.91292219 Eh

Spin

S^2

S**2 before annihilation = 0.7789

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6767 -0.1401 -0.0656 4.6793

Quadrupole moment

XX YY ZZ XY XZ YZ
-380.3369 -399.1170 -404.0552 1.3792 -0.5734 -0.1002

JOB |

Energies

Energy Value Units
SCF Done: -2914.91292219 Eh
Zero-point correction 0.471682 Eh
Thermal correction to Energy 0.499607 Eh
Thermal correction to Enthalpy 0.500551 Eh
Thermal correction to Gibbs Free Energy 0.418767 Eh
Sum of electronic and zero-point Energies -2914.441240 Eh
Sum of electronic and thermal Energies -2914.413316 Eh
Sum of electronic and thermal Enthalpies -2914.412371 Eh
Sum of electronic and thermal Free Energies -2914.494155 Eh

Spin

S^2

S**2 before annihilation = 0.7789

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6767 -0.1401 -0.0656 4.6793

Quadrupole moment

XX YY ZZ XY XZ YZ
-380.3369 -399.1170 -404.0552 1.3792 -0.5734 -0.1002

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