GENERAL INFO

Title: /Phenazine/Phenazine-H2/Charge_0 q0_p26_M3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322799
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: 0 3

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -570.235373242 Eh

Spin

S^2

S**2 before annihilation = 2.0318

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 1.7231 0.0003 1.7231

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.6719 -81.4552 -80.6185 -0.0000 -0.0005 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -570.235373242 Eh
Zero-point correction 0.144119 Eh
Thermal correction to Energy 0.153243 Eh
Thermal correction to Enthalpy 0.154188 Eh
Thermal correction to Gibbs Free Energy 0.108517 Eh
Sum of electronic and zero-point Energies -570.091254 Eh
Sum of electronic and thermal Energies -570.082130 Eh
Sum of electronic and thermal Enthalpies -570.081186 Eh
Sum of electronic and thermal Free Energies -570.126857 Eh

Spin

S^2

S**2 before annihilation = 2.0318

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 1.7231 0.0003 1.7231

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.6719 -81.4552 -80.6185 -0.0000 -0.0005 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -570.404186906 Eh

Energy Value Units
HF -570.4041869 Eh

Spin

S^2

S**2 before annihilation = 2.0291

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 1.8552 0.0003 1.8552

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.7096 -84.2187 -83.1481 -0.0000 -0.0006 0.0001

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