GENERAL INFO

Title: Gd@C60
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/88347
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: 0 9

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -3051.17571781 Eh

Spin

S^2

S**2 before annihilation = 20.0350

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8381 -0.0049 -0.0001 0.8381

Quadrupole moment

XX YY ZZ XY XZ YZ
-364.1718 -361.0857 -366.5485 0.0106 -0.0019 -0.0064

JOB |

Energies

Energy Value Units
SCF Done: -3051.17571781 Eh
Zero-point correction 0.377723 Eh
Thermal correction to Energy 0.400864 Eh
Thermal correction to Enthalpy 0.401808 Eh
Thermal correction to Gibbs Free Energy 0.328743 Eh
Sum of electronic and zero-point Energies -3050.797995 Eh
Sum of electronic and thermal Energies -3050.774854 Eh
Sum of electronic and thermal Enthalpies -3050.773910 Eh
Sum of electronic and thermal Free Energies -3050.846975 Eh

Spin

S^2

S**2 before annihilation = 20.0350

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8381 -0.0049 -0.0001 0.8381

Quadrupole moment

XX YY ZZ XY XZ YZ
-364.1718 -361.0857 -366.5485 0.0106 -0.0019 -0.0064

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