GENERAL INFO

Title: /Phenazine/Phenazine-H/Charge_1 q1_p2_M3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322544
Program: Gaussian 16 EM64L-G16RevB.01
Author: Lamsabhi, Al Mokhtar
Formula: C12H7N2
Calculation type: Geometry optimization Minimum
Method(s): UB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 3

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -570.642396323 Eh

Spin

S^2

S**2 before annihilation = 2.0237

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0984 0.9610 -0.0005 0.9661

Quadrupole moment

XX YY ZZ XY XZ YZ
-12.4647 -66.0264 -77.7435 1.9835 0.0001 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -570.642396323 Eh
Zero-point correction 0.156495 Eh
Thermal correction to Energy 0.165791 Eh
Thermal correction to Enthalpy 0.166735 Eh
Thermal correction to Gibbs Free Energy 0.120727 Eh
Sum of electronic and zero-point Energies -570.485901 Eh
Sum of electronic and thermal Energies -570.476605 Eh
Sum of electronic and thermal Enthalpies -570.475661 Eh
Sum of electronic and thermal Free Energies -570.521669 Eh

Spin

S^2

S**2 before annihilation = 2.0237

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0984 0.9610 -0.0005 0.9661

Quadrupole moment

XX YY ZZ XY XZ YZ
-12.4647 -66.0264 -77.7435 1.9836 0.0001 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -570.801018482 Eh

Energy Value Units
HF -570.8010185 Eh

Spin

S^2

S**2 before annihilation = 2.0237

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0873 0.9821 -0.0005 0.9860

Quadrupole moment

XX YY ZZ XY XZ YZ
-12.5546 -67.2304 -79.1452 2.0417 0.0001 -0.0001

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