GENERAL INFO

Title: /Geometry_benchmark Pc-TPSSH
Browse item: https://iochem.udg.edu:8443/browse/handle/100/5162
Program: Gaussian 16 ES64L-G16RevA.03
Author: Escayola, Silvia
Formula: C32H16N8Zn
Calculation type: Geometry optimization Minimum
Method(s): RTPSSh
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: -3447.30838095 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
-207.7157 -207.7157 -243.3376 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -3447.30843097 Eh
Zero-point correction 0.411274 Eh
Thermal correction to Energy 0.439505 Eh
Thermal correction to Enthalpy 0.440449 Eh
Thermal correction to Gibbs Free Energy 0.355340 Eh
Sum of electronic and zero-point Energies -3446.897157 Eh
Sum of electronic and thermal Energies -3446.868926 Eh
Sum of electronic and thermal Enthalpies -3446.867982 Eh
Sum of electronic and thermal Free Energies -3446.953091 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
-207.7197 -207.7197 -243.3374 -0.0000 0.0000 0.0000

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