GENERAL INFO

Title: C60CPH-65-Gd3+-P
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/88343
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: 3 8

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -3244.21971087 Eh

Spin

S^2

S**2 before annihilation = 15.8242

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3728 -1.6030 0.4694 4.6809

Quadrupole moment

XX YY ZZ XY XZ YZ
-248.9137 -302.6457 -310.3365 -3.0034 -0.0561 -1.1071

JOB |

Energies

Energy Value Units
SCF Done: -3244.21971087 Eh
Zero-point correction 0.480287 Eh
Thermal correction to Energy 0.506755 Eh
Thermal correction to Enthalpy 0.507699 Eh
Thermal correction to Gibbs Free Energy 0.428382 Eh
Sum of electronic and zero-point Energies -3243.739424 Eh
Sum of electronic and thermal Energies -3243.712956 Eh
Sum of electronic and thermal Enthalpies -3243.712012 Eh
Sum of electronic and thermal Free Energies -3243.791329 Eh

Spin

S^2

S**2 before annihilation = 15.8242

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3728 -1.6030 0.4694 4.6809

Quadrupole moment

XX YY ZZ XY XZ YZ
-248.9138 -302.6458 -310.3365 -3.0034 -0.0561 -1.1071

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