GENERAL INFO

Title: C60CPH-65-Gd-P
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/88359
Program: Gaussian 16 EM64L-G16RevA.03
Author: Cui, Chengxing
Formula: C65H6Gd
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 9

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -3245.24290569 Eh

Spin

S^2

S**2 before annihilation = 20.0376

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0056 -0.6799 0.0001 2.1177

Quadrupole moment

XX YY ZZ XY XZ YZ
-379.6338 -392.3170 -395.8941 -2.0448 -0.0004 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -3245.24290569 Eh
Zero-point correction 0.478762 Eh
Thermal correction to Energy 0.505473 Eh
Thermal correction to Enthalpy 0.506417 Eh
Thermal correction to Gibbs Free Energy 0.426711 Eh
Sum of electronic and zero-point Energies -3244.764144 Eh
Sum of electronic and thermal Energies -3244.737432 Eh
Sum of electronic and thermal Enthalpies -3244.736488 Eh
Sum of electronic and thermal Free Energies -3244.816194 Eh

Spin

S^2

S**2 before annihilation = 20.0376

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0056 -0.6799 0.0001 2.1177

Quadrupole moment

XX YY ZZ XY XZ YZ
-379.6338 -392.3170 -395.8941 -2.0447 -0.0004 0.0006

Report data Creative Commons License
This HTML file Creative Commons License