GENERAL INFO

Title: /Geometry_benchmark Pc-LC-wHPBE
Browse item: https://iochem.udg.edu:8443/browse/handle/100/5161
Program: Gaussian 16 ES64L-G16RevA.03
Author: Escayola, Silvia
Formula: C32H16N8Zn
Calculation type: Geometry optimization Minimum
Method(s): RLC-wHPBE
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: -3445.67802219 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
-206.1276 -206.1276 -243.1815 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -3445.67807914 Eh
Zero-point correction 0.420231 Eh
Thermal correction to Energy 0.447928 Eh
Thermal correction to Enthalpy 0.448872 Eh
Thermal correction to Gibbs Free Energy 0.364943 Eh
Sum of electronic and zero-point Energies -3445.257848 Eh
Sum of electronic and thermal Energies -3445.230151 Eh
Sum of electronic and thermal Enthalpies -3445.229207 Eh
Sum of electronic and thermal Free Energies -3445.313136 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
-206.1314 -206.1314 -243.1804 -0.0000 0.0000 0.0000

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