GENERAL INFO

Title: /Geometry_benchmark Pc-B3LYP
Browse item: https://iochem.udg.edu:8443/browse/handle/100/5166
Program: Gaussian 16 ES64L-G16RevA.03
Author: Escayola, Silvia
Formula: C32H16N8Zn
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group D4H NOp 16

JOB |

Energies

Energy Value Units
SCF Done: -3447.24590499 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0000 -0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.5687 -210.5687 -244.8287 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -3447.24590499 Eh
Zero-point correction 0.412828 Eh
Thermal correction to Energy 0.440769 Eh
Thermal correction to Enthalpy 0.441714 Eh
Thermal correction to Gibbs Free Energy 0.357229 Eh
Sum of electronic and zero-point Energies -3446.833077 Eh
Sum of electronic and thermal Energies -3446.805136 Eh
Sum of electronic and thermal Enthalpies -3446.804191 Eh
Sum of electronic and thermal Free Energies -3446.888676 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.0000 -0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.5680 -210.5680 -244.8286 -0.0000 0.0000 0.0000

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