GENERAL INFO

Title: /Phenazine/Phenazine-H/Charge_0 q0_p1_M2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322551
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: 0 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -570.929808648 Eh

Spin

S^2

S**2 before annihilation = 0.7602

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8175 -0.5088 0.0004 0.9629

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3226 -76.9791 -81.4494 2.4864 0.0000 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -570.929808648 Eh
Zero-point correction 0.157167 Eh
Thermal correction to Energy 0.166297 Eh
Thermal correction to Enthalpy 0.167241 Eh
Thermal correction to Gibbs Free Energy 0.121987 Eh
Sum of electronic and zero-point Energies -570.772641 Eh
Sum of electronic and thermal Energies -570.763512 Eh
Sum of electronic and thermal Enthalpies -570.762568 Eh
Sum of electronic and thermal Free Energies -570.807822 Eh

Spin

S^2

S**2 before annihilation = 0.7602

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8175 -0.5088 0.0004 0.9629

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3226 -76.9791 -81.4494 2.4864 0.0000 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -571.098769133 Eh

Energy Value Units
HF -571.0987691 Eh

Spin

S^2

S**2 before annihilation = 0.7597

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9000 -0.5434 0.0004 1.0514

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3379 -79.1864 -83.9954 2.7635 0.0000 -0.0005

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