GENERAL INFO

Title: /Phenazine/Phenazine-H/Charge_1 q1_p1_M3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322546
Program: Gaussian 16 EM64L-G16RevB.01
Author: Lamsabhi, Al Mokhtar
Formula: C12H7N2
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 3

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -570.643260567 Eh

Spin

S^2

S**2 before annihilation = 2.0208

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0095 -0.4169 -0.0004 1.0922

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.5111 -62.6058 -77.7408 2.0366 -0.0001 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -570.643260567 Eh
Zero-point correction 0.156231 Eh
Thermal correction to Energy 0.165552 Eh
Thermal correction to Enthalpy 0.166496 Eh
Thermal correction to Gibbs Free Energy 0.120480 Eh
Sum of electronic and zero-point Energies -570.487030 Eh
Sum of electronic and thermal Energies -570.477709 Eh
Sum of electronic and thermal Enthalpies -570.476765 Eh
Sum of electronic and thermal Free Energies -570.522781 Eh

Spin

S^2

S**2 before annihilation = 2.0208

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0095 -0.4169 -0.0004 1.0922

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.5111 -62.6058 -77.7408 2.0365 -0.0001 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -570.801955599 Eh

Energy Value Units
HF -570.8019556 Eh

Spin

S^2

S**2 before annihilation = 2.0211

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0329 -0.4390 -0.0004 1.1223

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.8778 -63.6667 -79.1506 2.1458 -0.0001 0.0001

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