GENERAL INFO

Title: /Phenazine/Phenazine-H2/Charge_0 q0_p28_M1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322805
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: -570.170835271 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4258 0.5971 0.0001 1.5458

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5679 -78.6876 -80.6133 6.8584 -0.0000 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -570.170835271 Eh
Zero-point correction 0.141414 Eh
Thermal correction to Energy 0.151048 Eh
Thermal correction to Enthalpy 0.151993 Eh
Thermal correction to Gibbs Free Energy 0.106379 Eh
Sum of electronic and zero-point Energies -570.029421 Eh
Sum of electronic and thermal Energies -570.019787 Eh
Sum of electronic and thermal Enthalpies -570.018843 Eh
Sum of electronic and thermal Free Energies -570.064456 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4258 0.5971 0.0001 1.5458

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5678 -78.6876 -80.6133 6.8584 -0.0000 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -570.342076582 Eh

Energy Value Units
HF -570.3420766 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6359 0.6479 0.0001 1.7595

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2538 -81.3282 -83.2811 7.9570 -0.0001 -0.0002

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