GENERAL INFO

Title: C60CPH-66-Gd-P
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/88356
Program: Gaussian 16 EM64L-G16RevA.03
Author: Cui, Chengxing
Formula: C65H6Gd
Calculation type: Single point Minimum
Method(s): UM062X
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 9

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -3245.22983382 Eh
Zero-point correction 0.477949 Eh
Thermal correction to Energy 0.504678 Eh
Thermal correction to Enthalpy 0.505622 Eh
Thermal correction to Gibbs Free Energy 0.425808 Eh
Sum of electronic and zero-point Energies -3244.754633 Eh
Sum of electronic and thermal Energies -3244.727904 Eh
Sum of electronic and thermal Enthalpies -3244.726960 Eh
Sum of electronic and thermal Free Energies -3244.806775 Eh

Spin

S^2

S**2 before annihilation = 20.0393

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5647 -1.0120 -0.0024 3.7055

Quadrupole moment

XX YY ZZ XY XZ YZ
-373.4460 -397.6103 -397.5145 0.2328 0.0082 0.0010

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