GENERAL INFO

Title: /Phenazine/Phenazine-H2/Charge_1 q1_p26_M2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322503
Program: Gaussian 16 EM64L-G16RevB.01
Author: Lamsabhi, Al Mokhtar
Formula: C12H6N2
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 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -569.954517400 Eh

Spin

S^2

S**2 before annihilation = 1.1054

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 1.3272 -0.0001 1.3272

Quadrupole moment

XX YY ZZ XY XZ YZ
-13.1452 -65.9766 -78.0665 -0.0001 0.0002 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -569.954517400 Eh
Zero-point correction 0.141006 Eh
Thermal correction to Energy 0.150808 Eh
Thermal correction to Enthalpy 0.151752 Eh
Thermal correction to Gibbs Free Energy 0.105278 Eh
Sum of electronic and zero-point Energies -569.813511 Eh
Sum of electronic and thermal Energies -569.803710 Eh
Sum of electronic and thermal Enthalpies -569.802765 Eh
Sum of electronic and thermal Free Energies -569.849240 Eh

Spin

S^2

S**2 before annihilation = 1.1054

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 1.3272 -0.0001 1.3272

Quadrupole moment

XX YY ZZ XY XZ YZ
-13.1452 -65.9766 -78.0665 -0.0001 0.0002 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -570.114863377 Eh

Energy Value Units
HF -570.1148634 Eh

Spin

S^2

S**2 before annihilation = 1.0983

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 1.3197 -0.0001 1.3197

Quadrupole moment

XX YY ZZ XY XZ YZ
-13.5838 -66.9376 -79.3559 -0.0001 0.0002 0.0000

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