GENERAL INFO

Title: Gd3+@C60
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/88346
Program: Gaussian 16 EM64L-G16RevA.03
Author: Cui, Chengxing
Formula: C60Gd
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: -3050.15205334 Eh

Spin

S^2

S**2 before annihilation = 15.7738

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4517 -0.0006 -0.0029 3.4517

Quadrupole moment

XX YY ZZ XY XZ YZ
-269.2940 -276.3186 -276.3331 -0.0001 -0.0209 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -3050.15205333 Eh
Zero-point correction 0.382827 Eh
Thermal correction to Energy 0.405392 Eh
Thermal correction to Enthalpy 0.406336 Eh
Thermal correction to Gibbs Free Energy 0.333042 Eh
Sum of electronic and zero-point Energies -3049.769227 Eh
Sum of electronic and thermal Energies -3049.746661 Eh
Sum of electronic and thermal Enthalpies -3049.745717 Eh
Sum of electronic and thermal Free Energies -3049.819011 Eh

Spin

S^2

S**2 before annihilation = 15.7738

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4515 -0.0007 -0.0029 3.4515

Quadrupole moment

XX YY ZZ XY XZ YZ
-269.2939 -276.3186 -276.3332 -0.0000 -0.0209 0.0002

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