GENERAL INFO

Title: /Phenazine/Phenazine-H2/Charge_0 q0_p17_M3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322793
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: -570.240591119 Eh

Spin

S^2

S**2 before annihilation = 2.0253

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.9850 0.0003 0.9850

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3505 -75.9189 -80.6122 0.0000 0.0002 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -570.240591119 Eh
Zero-point correction 0.143952 Eh
Thermal correction to Energy 0.153074 Eh
Thermal correction to Enthalpy 0.154019 Eh
Thermal correction to Gibbs Free Energy 0.108432 Eh
Sum of electronic and zero-point Energies -570.096639 Eh
Sum of electronic and thermal Energies -570.087517 Eh
Sum of electronic and thermal Enthalpies -570.086573 Eh
Sum of electronic and thermal Free Energies -570.132159 Eh

Spin

S^2

S**2 before annihilation = 2.0253

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.9850 0.0003 0.9850

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3505 -75.9189 -80.6122 0.0000 0.0002 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -570.409229789 Eh

Energy Value Units
HF -570.4092298 Eh

Spin

S^2

S**2 before annihilation = 2.0235

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.0505 0.0003 1.0505

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9098 -78.0516 -83.1406 0.0000 0.0003 -0.0004

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