GENERAL INFO

Title: /Phenazine/Phenazine-H2/Charge_2 q2_p114_M3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322481
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: 2 3

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -569.509020958 Eh

Spin

S^2

S**2 before annihilation = 2.0294

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3860 0.0001 0.0000 1.3860

Quadrupole moment

XX YY ZZ XY XZ YZ
13.6591 -45.0974 -73.9844 -0.0005 -0.0001 -0.5571

JOB |

Energies

Energy Value Units
SCF Done: -569.509020958 Eh
Zero-point correction 0.140008 Eh
Thermal correction to Energy 0.149965 Eh
Thermal correction to Enthalpy 0.150909 Eh
Thermal correction to Gibbs Free Energy 0.103929 Eh
Sum of electronic and zero-point Energies -569.369013 Eh
Sum of electronic and thermal Energies -569.359056 Eh
Sum of electronic and thermal Enthalpies -569.358112 Eh
Sum of electronic and thermal Free Energies -569.405092 Eh

Spin

S^2

S**2 before annihilation = 2.0294

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3860 0.0001 0.0000 1.3860

Quadrupole moment

XX YY ZZ XY XZ YZ
13.6592 -45.0974 -73.9844 -0.0005 -0.0001 -0.5571

JOB |

Energies

Energy Value Units
SCF Done: -569.665356720 Eh

Energy Value Units
HF -569.6653567 Eh

Spin

S^2

S**2 before annihilation = 2.0298

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4062 0.0001 0.0000 1.4062

Quadrupole moment

XX YY ZZ XY XZ YZ
13.9233 -45.3125 -74.5327 -0.0005 -0.0001 -0.5555

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