GENERAL INFO

Title: /Geometry_benchmark Pc-w-B97XD
Browse item: https://iochem.udg.edu:8443/browse/handle/100/5164
Program: Gaussian 16 ES64L-G16RevA.03
Author: Escayola, Silvia
Formula: C32H16N8Zn
Calculation type: Geometry optimization Minimum
Method(s): RwB97X
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: -3446.75194309 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
-208.5368 -208.5368 -245.2692 -0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -3446.75202211 Eh
Zero-point correction 0.418271 Eh
Thermal correction to Energy 0.445919 Eh
Thermal correction to Enthalpy 0.446863 Eh
Thermal correction to Gibbs Free Energy 0.363033 Eh
Sum of electronic and zero-point Energies -3446.333751 Eh
Sum of electronic and thermal Energies -3446.306103 Eh
Sum of electronic and thermal Enthalpies -3446.305159 Eh
Sum of electronic and thermal Free Energies -3446.388989 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
-208.5404 -208.5404 -245.2710 0.0000 0.0000 0.0000

Report data Creative Commons License
This HTML file Creative Commons License