GENERAL INFO

Title: /Phenazine/Phenazine-H2/Charge_0 q0_p214_M3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322809
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: -570.233188036 Eh

Spin

S^2

S**2 before annihilation = 2.0355

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1073 0.3384 -0.0002 1.1579

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3603 -78.6991 -80.6102 -0.7451 0.0007 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -570.233188036 Eh
Zero-point correction 0.144067 Eh
Thermal correction to Energy 0.153226 Eh
Thermal correction to Enthalpy 0.154170 Eh
Thermal correction to Gibbs Free Energy 0.108466 Eh
Sum of electronic and zero-point Energies -570.089122 Eh
Sum of electronic and thermal Energies -570.079962 Eh
Sum of electronic and thermal Enthalpies -570.079018 Eh
Sum of electronic and thermal Free Energies -570.124722 Eh

Spin

S^2

S**2 before annihilation = 2.0355

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1073 0.3384 -0.0002 1.1579

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3602 -78.6991 -80.6102 -0.7451 0.0007 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -570.401947947 Eh

Energy Value Units
HF -570.4019479 Eh

Spin

S^2

S**2 before annihilation = 2.0327

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2087 0.3774 -0.0002 1.2662

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2338 -81.1724 -83.1397 -0.8323 0.0008 -0.0000

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