GENERAL INFO

Title: /Phenazine/Phenazine-H2/Charge_0 q0_p27_M1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322525
Program: Gaussian 16 EM64L-G16RevB.01
Author: Lamsabhi, Al Mokhtar
Formula: C12H6N2
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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -570.172774291 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2460 1.9477 0.0002 2.3121

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8412 -78.3459 -80.5979 -1.1020 -0.0003 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -570.172774291 Eh
Zero-point correction 0.141417 Eh
Thermal correction to Energy 0.151033 Eh
Thermal correction to Enthalpy 0.151977 Eh
Thermal correction to Gibbs Free Energy 0.106394 Eh
Sum of electronic and zero-point Energies -570.031358 Eh
Sum of electronic and thermal Energies -570.021741 Eh
Sum of electronic and thermal Enthalpies -570.020797 Eh
Sum of electronic and thermal Free Energies -570.066381 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2459 1.9477 0.0002 2.3121

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8411 -78.3459 -80.5979 -1.1019 -0.0003 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -570.343831158 Eh

Energy Value Units
HF -570.3438312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4484 2.1693 0.0002 2.6084

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5798 -80.8893 -83.2612 -1.3793 -0.0004 0.0005

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