GENERAL INFO

Title: C60CPH-66-La-Int
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/88351
Program: Gaussian 16 EM64L-G16RevA.03
Author: Cui, Chengxing
Formula: C65H6La
Calculation type: Geometry optimization Minimum
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: -2914.93782403 Eh

Spin

S^2

S**2 before annihilation = 0.7724

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8502 0.2590 0.0004 1.8683

Quadrupole moment

XX YY ZZ XY XZ YZ
-398.3374 -396.1797 -400.3120 -2.2799 -0.0368 0.0205

JOB |

Energies

Energy Value Units
SCF Done: -2914.93782403 Eh
Zero-point correction 0.470862 Eh
Thermal correction to Energy 0.500312 Eh
Thermal correction to Enthalpy 0.501256 Eh
Thermal correction to Gibbs Free Energy 0.412170 Eh
Sum of electronic and zero-point Energies -2914.466962 Eh
Sum of electronic and thermal Energies -2914.437512 Eh
Sum of electronic and thermal Enthalpies -2914.436568 Eh
Sum of electronic and thermal Free Energies -2914.525654 Eh

Spin

S^2

S**2 before annihilation = 0.7724

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8502 0.2590 0.0004 1.8683

Quadrupole moment

XX YY ZZ XY XZ YZ
-398.3374 -396.1797 -400.3120 -2.2799 -0.0368 0.0205

Report data Creative Commons License
This HTML file Creative Commons License