GENERAL INFO

Title: C60CPH-66-Gd-Int
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/88357
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: -3245.19531879 Eh

Spin

S^2

S**2 before annihilation = 20.0354

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0760 0.2505 -0.1250 2.0948

Quadrupole moment

XX YY ZZ XY XZ YZ
-389.7741 -390.5916 -394.8758 -2.9038 -1.5370 1.6144

JOB |

Energies

Energy Value Units
SCF Done: -3245.19531879 Eh
Zero-point correction 0.472085 Eh
Thermal correction to Energy 0.501410 Eh
Thermal correction to Enthalpy 0.502354 Eh
Thermal correction to Gibbs Free Energy 0.411986 Eh
Sum of electronic and zero-point Energies -3244.723234 Eh
Sum of electronic and thermal Energies -3244.693909 Eh
Sum of electronic and thermal Enthalpies -3244.692965 Eh
Sum of electronic and thermal Free Energies -3244.783333 Eh

Spin

S^2

S**2 before annihilation = 20.0354

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0760 0.2504 -0.1250 2.0948

Quadrupole moment

XX YY ZZ XY XZ YZ
-389.7741 -390.5916 -394.8758 -2.9038 -1.5370 1.6144

Report data Creative Commons License
This HTML file Creative Commons License