GENERAL INFO

Title: /Phenazine/Phenazine/Charge_1 q1_M2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322557
Program: Gaussian 16 EM64L-G16RevB.01
Author: Lamsabhi, Al Mokhtar
Formula: C12H8N2
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: -571.336156974 Eh

Spin

S^2

S**2 before annihilation = 0.7656

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.0000 -0.0006 0.0006

Quadrupole moment

XX YY ZZ XY XZ YZ
-15.0314 -63.4736 -78.5808 0.0000 -0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -571.336156974 Eh
Zero-point correction 0.169434 Eh
Thermal correction to Energy 0.178789 Eh
Thermal correction to Enthalpy 0.179733 Eh
Thermal correction to Gibbs Free Energy 0.134013 Eh
Sum of electronic and zero-point Energies -571.166723 Eh
Sum of electronic and thermal Energies -571.157368 Eh
Sum of electronic and thermal Enthalpies -571.156424 Eh
Sum of electronic and thermal Free Energies -571.202144 Eh

Spin

S^2

S**2 before annihilation = 0.7656

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.0000 -0.0006 0.0006

Quadrupole moment

XX YY ZZ XY XZ YZ
-15.0314 -63.4736 -78.5808 0.0000 -0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -571.495171122 Eh

Energy Value Units
HF -571.4951711 Eh

Spin

S^2

S**2 before annihilation = 0.7657

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.0000 -0.0006 0.0006

Quadrupole moment

XX YY ZZ XY XZ YZ
-15.2411 -64.5922 -80.0003 0.0000 -0.0000 0.0000

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