GENERAL INFO

Title: C60CPH-66-Gd3+-Int
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/88341
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: -3244.23450538 Eh

Spin

S^2

S**2 before annihilation = 15.7826

Dipole moment (Debye)

Dipole moment

X Y Z Total
19.2557 1.0393 0.2489 19.2854

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.1866 -316.9997 -320.6823 -4.3530 2.7093 -2.0340

JOB |

Energies

Energy Value Units
SCF Done: -3244.23450538 Eh
Zero-point correction 0.478214 Eh
Thermal correction to Energy 0.506001 Eh
Thermal correction to Enthalpy 0.506945 Eh
Thermal correction to Gibbs Free Energy 0.422995 Eh
Sum of electronic and zero-point Energies -3243.756292 Eh
Sum of electronic and thermal Energies -3243.728505 Eh
Sum of electronic and thermal Enthalpies -3243.727560 Eh
Sum of electronic and thermal Free Energies -3243.811510 Eh

Spin

S^2

S**2 before annihilation = 15.7826

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
19.2557 1.0393 0.2489 19.2854

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.1866 -316.9997 -320.6823 -4.3529 2.7093 -2.0340

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