GENERAL INFO

Title: /Phenazine/Phenazine-H2/Charge_1 q1_p17_M2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322497
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: 1 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -569.947828087 Eh

Spin

S^2

S**2 before annihilation = 1.7845

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.1404 -0.0005 1.1404

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.7375 -61.5897 -76.8992 0.0000 -0.0003 -0.0083

JOB |

Energies

Energy Value Units
SCF Done: -569.947828087 Eh
Zero-point correction 0.141732 Eh
Thermal correction to Energy 0.151411 Eh
Thermal correction to Enthalpy 0.152355 Eh
Thermal correction to Gibbs Free Energy 0.106101 Eh
Sum of electronic and zero-point Energies -569.806096 Eh
Sum of electronic and thermal Energies -569.796417 Eh
Sum of electronic and thermal Enthalpies -569.795473 Eh
Sum of electronic and thermal Free Energies -569.841728 Eh

Spin

S^2

S**2 before annihilation = 1.7845

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.1404 -0.0005 1.1404

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.7375 -61.5897 -76.8992 0.0000 -0.0003 -0.0083

JOB |

Energies

Energy Value Units
SCF Done: -570.106244528 Eh

Energy Value Units
HF -570.1062445 Eh

Spin

S^2

S**2 before annihilation = 1.7839

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.1531 -0.0005 1.1531

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.2983 -62.5769 -78.3030 0.0000 -0.0004 -0.0083

Report data Creative Commons License
This HTML file Creative Commons License