GENERAL INFO

Title: C60CPH-66-Gd-TS
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/88355
Program: Gaussian 16 EM64L-G16RevA.03
Author: Cui, Chengxing
Formula: C65H6Gd
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 9

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -3245.17518859 Eh

Spin

S^2

S**2 before annihilation = 20.0330

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7764 -0.6115 -0.3001 5.8164

Quadrupole moment

XX YY ZZ XY XZ YZ
-367.7288 -396.4950 -397.8397 -1.6018 2.7479 -0.2740

JOB |

Energies

Energy Value Units
SCF Done: -3245.17518859 Eh
Zero-point correction 0.473075 Eh
Thermal correction to Energy 0.500861 Eh
Thermal correction to Enthalpy 0.501805 Eh
Thermal correction to Gibbs Free Energy 0.418331 Eh
Sum of electronic and zero-point Energies -3244.702113 Eh
Sum of electronic and thermal Energies -3244.674328 Eh
Sum of electronic and thermal Enthalpies -3244.673383 Eh
Sum of electronic and thermal Free Energies -3244.756858 Eh

Spin

S^2

S**2 before annihilation = 20.0330

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7764 -0.6115 -0.3000 5.8164

Quadrupole moment

XX YY ZZ XY XZ YZ
-367.7289 -396.4950 -397.8397 -1.6018 2.7480 -0.2740

Report data Creative Commons License
This HTML file Creative Commons License