GENERAL INFO

Title: /CAM-B3LYP_optimizations Subporphyrazine_(SubPz)_CAM-B3LYP_cc-pvtz
Browse item: https://iochem.udg.edu:8443/browse/handle/100/5154
Program: Gaussian 16 ES64L-G16RevA.03
Author: Escayola, Silvia
Formula: C12H6BClN6
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 C3V NOp 6

JOB |

Energies

Energy Value Units
SCF Done: -1274.43883664 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.0000 -4.2211 4.2211

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9933 -110.9933 -126.2455 0.0000 0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1274.43883664 Eh
Zero-point correction 0.179627 Eh
Thermal correction to Energy 0.191618 Eh
Thermal correction to Enthalpy 0.192562 Eh
Thermal correction to Gibbs Free Energy 0.142631 Eh
Sum of electronic and zero-point Energies -1274.259210 Eh
Sum of electronic and thermal Energies -1274.247218 Eh
Sum of electronic and thermal Enthalpies -1274.246274 Eh
Sum of electronic and thermal Free Energies -1274.296205 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -4.2211 4.2211

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9933 -110.9933 -126.2455 0.0000 0.0000 0.0000

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