GENERAL INFO

Title: /Phenazine/Phenazine-H2/Charge_3 q3_p17_M2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322458
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: 3 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -568.888715129 Eh

Spin

S^2

S**2 before annihilation = 0.7661

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.3573 -0.0000 0.3573

Quadrupole moment

XX YY ZZ XY XZ YZ
78.6065 -32.8304 -72.6203 0.0000 0.0000 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -568.888715129 Eh
Zero-point correction 0.135706 Eh
Thermal correction to Energy 0.145767 Eh
Thermal correction to Enthalpy 0.146711 Eh
Thermal correction to Gibbs Free Energy 0.100115 Eh
Sum of electronic and zero-point Energies -568.753009 Eh
Sum of electronic and thermal Energies -568.742948 Eh
Sum of electronic and thermal Enthalpies -568.742004 Eh
Sum of electronic and thermal Free Energies -568.788600 Eh

Spin

S^2

S**2 before annihilation = 0.7661

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.3573 -0.0000 0.3573

Quadrupole moment

XX YY ZZ XY XZ YZ
78.6065 -32.8304 -72.6203 0.0000 0.0000 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -569.043264059 Eh

Energy Value Units
HF -569.0432641 Eh

Spin

S^2

S**2 before annihilation = 0.7664

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.3709 -0.0000 0.3709

Quadrupole moment

XX YY ZZ XY XZ YZ
79.3794 -32.8523 -72.5983 -0.0000 0.0000 -0.0001

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