GENERAL INFO

Title: C60CPH-65-Gd-Int
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/88360
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: 0 9

JOB |

Energies

Energy Value Units
SCF Done: -3245.19085471 Eh

Spin

S^2

S**2 before annihilation = 20.2633

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1113 0.4410 0.2703 2.1738

Quadrupole moment

XX YY ZZ XY XZ YZ
-393.7250 -393.3214 -395.6363 -3.6203 -1.5922 0.5633

JOB |

Energies

Energy Value Units
SCF Done: -3245.19085471 Eh
Zero-point correction 0.470982 Eh
Thermal correction to Energy 0.500442 Eh
Thermal correction to Enthalpy 0.501386 Eh
Thermal correction to Gibbs Free Energy 0.410736 Eh
Sum of electronic and zero-point Energies -3244.719873 Eh
Sum of electronic and thermal Energies -3244.690413 Eh
Sum of electronic and thermal Enthalpies -3244.689469 Eh
Sum of electronic and thermal Free Energies -3244.780119 Eh

Spin

S^2

S**2 before annihilation = 20.2633

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1113 0.4410 0.2703 2.1738

Quadrupole moment

XX YY ZZ XY XZ YZ
-393.7250 -393.3215 -395.6363 -3.6203 -1.5922 0.5633

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