GENERAL INFO

Title: C60CPH-65-Gd3+-TS
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/88342
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: 3 8

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -3244.20036542 Eh

Spin

S^2

S**2 before annihilation = 15.8194

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1983 -1.5067 0.1218 6.3800

Quadrupole moment

XX YY ZZ XY XZ YZ
-237.7061 -306.7368 -309.5670 3.1298 0.5451 0.0115

JOB |

Energies

Energy Value Units
SCF Done: -3244.20036542 Eh
Zero-point correction 0.476330 Eh
Thermal correction to Energy 0.504217 Eh
Thermal correction to Enthalpy 0.505161 Eh
Thermal correction to Gibbs Free Energy 0.419644 Eh
Sum of electronic and zero-point Energies -3243.724035 Eh
Sum of electronic and thermal Energies -3243.696149 Eh
Sum of electronic and thermal Enthalpies -3243.695204 Eh
Sum of electronic and thermal Free Energies -3243.780722 Eh

Spin

S^2

S**2 before annihilation = 15.8194

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1983 -1.5067 0.1218 6.3799

Quadrupole moment

XX YY ZZ XY XZ YZ
-237.7061 -306.7368 -309.5670 3.1299 0.5451 0.0115

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