GENERAL INFO

Title: /CAM-B3LYP_optimizations ZnPorphyrazine_(Pz)_CAM-B3LYP_cc-pvtz
Browse item: https://iochem.udg.edu:8443/browse/handle/100/5157
Program: Gaussian 16 ES64L-G16RevA.03
Author: Escayola, Silvia
Formula: C16H8N8Zn
Calculation type: Geometry optimization Minimum
Method(s): RCAM-B3LYP
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: -2831.96567906 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
-139.2976 -139.2976 -149.4274 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -2831.96567905 Eh
Zero-point correction 0.227433 Eh
Thermal correction to Energy 0.244100 Eh
Thermal correction to Enthalpy 0.245044 Eh
Thermal correction to Gibbs Free Energy 0.185532 Eh
Sum of electronic and zero-point Energies -2831.738247 Eh
Sum of electronic and thermal Energies -2831.721579 Eh
Sum of electronic and thermal Enthalpies -2831.720635 Eh
Sum of electronic and thermal Free Energies -2831.780147 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
-139.2976 -139.2976 -149.4274 -0.0000 0.0000 0.0000

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