GENERAL INFO

Title: /Phenazine/Phenazine-H2/Charge_1 q1_p17_M4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322496
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: -569.949690354 Eh

Spin

S^2

S**2 before annihilation = 3.7718

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.7858 -0.0003 0.7858

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.0465 -61.5008 -76.9011 0.0000 0.0001 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -569.949690354 Eh
Zero-point correction 0.142960 Eh
Thermal correction to Energy 0.152254 Eh
Thermal correction to Enthalpy 0.153198 Eh
Thermal correction to Gibbs Free Energy 0.106989 Eh
Sum of electronic and zero-point Energies -569.806731 Eh
Sum of electronic and thermal Energies -569.797437 Eh
Sum of electronic and thermal Enthalpies -569.796492 Eh
Sum of electronic and thermal Free Energies -569.842702 Eh

Spin

S^2

S**2 before annihilation = 3.7718

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.7858 -0.0003 0.7858

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.0465 -61.5008 -76.9011 0.0000 0.0001 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -570.108063624 Eh

Energy Value Units
HF -570.1080636 Eh

Spin

S^2

S**2 before annihilation = 3.7723

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.8274 -0.0003 0.8274

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.5663 -62.4974 -78.3058 0.0000 0.0001 0.0001

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