GENERAL INFO

Title: /Phenazine/Phenazine-H2/Charge_1 q1_p21_M4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322791
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 4

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -569.937936474 Eh

Spin

S^2

S**2 before annihilation = 3.7753

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7911 1.5285 -0.0004 1.7211

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.3355 -65.7378 -76.9603 4.5955 0.0004 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -569.937936474 Eh
Zero-point correction 0.143596 Eh
Thermal correction to Energy 0.152877 Eh
Thermal correction to Enthalpy 0.153821 Eh
Thermal correction to Gibbs Free Energy 0.107581 Eh
Sum of electronic and zero-point Energies -569.794341 Eh
Sum of electronic and thermal Energies -569.785059 Eh
Sum of electronic and thermal Enthalpies -569.784115 Eh
Sum of electronic and thermal Free Energies -569.830356 Eh

Spin

S^2

S**2 before annihilation = 3.7753

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7911 1.5285 -0.0004 1.7211

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.3355 -65.7378 -76.9603 4.5956 0.0004 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -570.095702838 Eh

Energy Value Units
HF -570.0957028 Eh

Spin

S^2

S**2 before annihilation = 3.7758

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8091 1.5561 -0.0004 1.7539

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.5180 -66.8356 -78.3456 4.7018 0.0004 -0.0002

Report data Creative Commons License
This HTML file Creative Commons License