GENERAL INFO

Title: /Phenazine/Phenazine-H2/Charge_0 q0_p21_M3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322534
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: -570.225088021 Eh

Spin

S^2

S**2 before annihilation = 2.0058

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2635 1.5382 -0.0004 1.9906

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7116 -79.3195 -80.6820 4.8759 0.0006 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -570.225088021 Eh
Zero-point correction 0.144463 Eh
Thermal correction to Energy 0.153587 Eh
Thermal correction to Enthalpy 0.154531 Eh
Thermal correction to Gibbs Free Energy 0.108878 Eh
Sum of electronic and zero-point Energies -570.080625 Eh
Sum of electronic and thermal Energies -570.071501 Eh
Sum of electronic and thermal Enthalpies -570.070557 Eh
Sum of electronic and thermal Free Energies -570.116210 Eh

Spin

S^2

S**2 before annihilation = 2.0058

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2635 1.5382 -0.0004 1.9906

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7117 -79.3195 -80.6820 4.8759 0.0006 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -570.393194625 Eh

Energy Value Units
HF -570.3931946 Eh

Spin

S^2

S**2 before annihilation = 2.0066

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3322 1.6185 -0.0004 2.0963

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4309 -81.7305 -83.2022 5.2316 0.0006 -0.0003

Report data Creative Commons License
This HTML file Creative Commons License