GENERAL INFO

Title: /Phenazine/Phenazine-H/Charge_1 q1_p1_M1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322547
Program: Gaussian 16 EM64L-G16RevB.01
Author: Lamsabhi, Al Mokhtar
Formula: C12H7N2
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -570.638534544 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5161 0.2566 -0.1251 4.5251

Quadrupole moment

XX YY ZZ XY XZ YZ
-13.7321 -62.3792 -78.4498 0.1042 -0.1559 -2.0502

JOB |

Energies

Energy Value Units
SCF Done: -570.638534544 Eh
Zero-point correction 0.154946 Eh
Thermal correction to Energy 0.164519 Eh
Thermal correction to Enthalpy 0.165463 Eh
Thermal correction to Gibbs Free Energy 0.120142 Eh
Sum of electronic and zero-point Energies -570.483589 Eh
Sum of electronic and thermal Energies -570.474016 Eh
Sum of electronic and thermal Enthalpies -570.473071 Eh
Sum of electronic and thermal Free Energies -570.518393 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5161 0.2566 -0.1251 4.5251

Quadrupole moment

XX YY ZZ XY XZ YZ
-13.7321 -62.3792 -78.4498 0.1042 -0.1559 -2.0502

JOB |

Energies

Energy Value Units
SCF Done: -570.800117681 Eh

Energy Value Units
HF -570.8001177 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5442 0.2591 -0.1449 4.5539

Quadrupole moment

XX YY ZZ XY XZ YZ
-14.0894 -63.6125 -79.8238 0.1389 -0.0771 -2.0622

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