GENERAL INFO

Title: /Phenazine/Phenazine-H2/Charge_1 q1_p213_M2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322788
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: -569.957754628 Eh

Spin

S^2

S**2 before annihilation = 0.9846

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3817 -0.0000 0.0001 2.3817

Quadrupole moment

XX YY ZZ XY XZ YZ
-11.7886 -65.9664 -78.0798 0.0000 0.0000 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -569.957754628 Eh
Zero-point correction 0.141661 Eh
Thermal correction to Energy 0.151365 Eh
Thermal correction to Enthalpy 0.152309 Eh
Thermal correction to Gibbs Free Energy 0.106065 Eh
Sum of electronic and zero-point Energies -569.816094 Eh
Sum of electronic and thermal Energies -569.806390 Eh
Sum of electronic and thermal Enthalpies -569.805446 Eh
Sum of electronic and thermal Free Energies -569.851690 Eh

Spin

S^2

S**2 before annihilation = 0.9846

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3817 -0.0000 0.0001 2.3817

Quadrupole moment

XX YY ZZ XY XZ YZ
-11.7886 -65.9664 -78.0798 0.0000 0.0000 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -570.118633108 Eh

Energy Value Units
HF -570.1186331 Eh

Spin

S^2

S**2 before annihilation = 0.9768

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4292 -0.0000 0.0001 2.4292

Quadrupole moment

XX YY ZZ XY XZ YZ
-12.2044 -66.8813 -79.3722 0.0000 0.0001 -0.0001

Report data Creative Commons License
This HTML file Creative Commons License