GENERAL INFO

Title: /Phenazine/Phenazine-H2/Charge_1 q1_p18_M2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322499
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: -569.947688074 Eh

Spin

S^2

S**2 before annihilation = 1.7845

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.0000 -0.0003 0.0003

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.2007 -61.9882 -76.8976 5.6081 0.0004 -0.0013

JOB |

Energies

Energy Value Units
SCF Done: -569.947688074 Eh
Zero-point correction 0.141698 Eh
Thermal correction to Energy 0.151406 Eh
Thermal correction to Enthalpy 0.152351 Eh
Thermal correction to Gibbs Free Energy 0.106005 Eh
Sum of electronic and zero-point Energies -569.805990 Eh
Sum of electronic and thermal Energies -569.796282 Eh
Sum of electronic and thermal Enthalpies -569.795337 Eh
Sum of electronic and thermal Free Energies -569.841683 Eh

Spin

S^2

S**2 before annihilation = 1.7845

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.0000 -0.0003 0.0003

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.2007 -61.9882 -76.8976 5.6081 0.0004 -0.0013

JOB |

Energies

Energy Value Units
SCF Done: -570.106103493 Eh

Energy Value Units
HF -570.1061035 Eh

Spin

S^2

S**2 before annihilation = 1.7839

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.0000 -0.0003 0.0003

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.7497 -62.9919 -78.3028 5.8202 0.0003 -0.0013

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