GENERAL INFO

Title: C60CPH-66-La-P
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/88350
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: -2914.97471525 Eh

Spin

S^2

S**2 before annihilation = 0.8206

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3695 -1.0309 0.0240 3.5238

Quadrupole moment

XX YY ZZ XY XZ YZ
-380.2062 -401.0144 -403.9318 -1.2204 0.0181 0.0175

JOB |

Energies

Energy Value Units
SCF Done: -2914.97471525 Eh
Zero-point correction 0.476161 Eh
Thermal correction to Energy 0.503221 Eh
Thermal correction to Enthalpy 0.504165 Eh
Thermal correction to Gibbs Free Energy 0.424382 Eh
Sum of electronic and zero-point Energies -2914.498554 Eh
Sum of electronic and thermal Energies -2914.471494 Eh
Sum of electronic and thermal Enthalpies -2914.470550 Eh
Sum of electronic and thermal Free Energies -2914.550334 Eh

Spin

S^2

S**2 before annihilation = 0.8206

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3695 -1.0308 0.0241 3.5238

Quadrupole moment

XX YY ZZ XY XZ YZ
-380.2062 -401.0143 -403.9319 -1.2205 0.0181 0.0175

Report data Creative Commons License
This HTML file Creative Commons License