GENERAL INFO

Title: /Phenazine/Phenazine-H2/Charge_1 q1_p18_M4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322498
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: -569.950676610 Eh

Spin

S^2

S**2 before annihilation = 3.7789

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.0000 -0.0002 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.6254 -62.0000 -76.8996 4.2369 -0.0001 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -569.950676610 Eh
Zero-point correction 0.143094 Eh
Thermal correction to Energy 0.152373 Eh
Thermal correction to Enthalpy 0.153317 Eh
Thermal correction to Gibbs Free Energy 0.107124 Eh
Sum of electronic and zero-point Energies -569.807582 Eh
Sum of electronic and thermal Energies -569.798303 Eh
Sum of electronic and thermal Enthalpies -569.797359 Eh
Sum of electronic and thermal Free Energies -569.843553 Eh

Spin

S^2

S**2 before annihilation = 3.7789

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0000 -0.0002 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.6255 -62.0001 -76.8996 4.2369 -0.0001 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -570.109023953 Eh

Energy Value Units
HF -570.109024 Eh

Spin

S^2

S**2 before annihilation = 3.7791

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.0000 -0.0002 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.1047 -63.0082 -78.2990 4.4509 -0.0001 0.0000

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