GENERAL INFO

Title: C60CPH-65-Gd3+-Int
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/88344
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: -3244.23561802 Eh

Spin

S^2

S**2 before annihilation = 15.8145

Dipole moment (Debye)

Dipole moment

X Y Z Total
18.8269 -0.9904 0.4530 18.8584

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.1742 -318.8778 -317.0675 9.4858 1.0753 1.5595

JOB |

Energies

Energy Value Units
SCF Done: -3244.23561802 Eh
Zero-point correction 0.478376 Eh
Thermal correction to Energy 0.506098 Eh
Thermal correction to Enthalpy 0.507042 Eh
Thermal correction to Gibbs Free Energy 0.423564 Eh
Sum of electronic and zero-point Energies -3243.757242 Eh
Sum of electronic and thermal Energies -3243.729520 Eh
Sum of electronic and thermal Enthalpies -3243.728576 Eh
Sum of electronic and thermal Free Energies -3243.812054 Eh

Spin

S^2

S**2 before annihilation = 15.8145

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
18.8269 -0.9904 0.4530 18.8584

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.1743 -318.8777 -317.0676 9.4858 1.0753 1.5596

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