GENERAL INFO

Title: /Phenazine/Phenazine-H2/Charge_0 q0_p27_M3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322801
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: -570.237830046 Eh

Spin

S^2

S**2 before annihilation = 2.0161

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4763 1.3556 -0.0002 1.4369

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5611 -78.6579 -80.6166 -0.6302 -0.0001 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -570.237830046 Eh
Zero-point correction 0.144063 Eh
Thermal correction to Energy 0.153184 Eh
Thermal correction to Enthalpy 0.154128 Eh
Thermal correction to Gibbs Free Energy 0.108501 Eh
Sum of electronic and zero-point Energies -570.093767 Eh
Sum of electronic and thermal Energies -570.084646 Eh
Sum of electronic and thermal Enthalpies -570.083702 Eh
Sum of electronic and thermal Free Energies -570.129329 Eh

Spin

S^2

S**2 before annihilation = 2.0161

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4763 1.3556 -0.0002 1.4369

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5612 -78.6579 -80.6166 -0.6302 -0.0001 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -570.406611644 Eh

Energy Value Units
HF -570.4066116 Eh

Spin

S^2

S**2 before annihilation = 2.0156

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5527 1.4548 -0.0002 1.5562

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3612 -81.1094 -83.1471 -0.7336 -0.0000 -0.0002

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