GENERAL INFO

Title: /Phenazine/Phenazine-H2/Charge_3 q3_p21_M2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322476
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: 3 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -568.869479394 Eh

Spin

S^2

S**2 before annihilation = 0.8150

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8649 2.2183 0.0001 2.3809

Quadrupole moment

XX YY ZZ XY XZ YZ
70.1622 -37.7898 -71.0231 4.7843 -0.0001 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -568.869479394 Eh
Zero-point correction 0.137999 Eh
Thermal correction to Energy 0.148402 Eh
Thermal correction to Enthalpy 0.149346 Eh
Thermal correction to Gibbs Free Energy 0.101728 Eh
Sum of electronic and zero-point Energies -568.731480 Eh
Sum of electronic and thermal Energies -568.721078 Eh
Sum of electronic and thermal Enthalpies -568.720134 Eh
Sum of electronic and thermal Free Energies -568.767752 Eh

Spin

S^2

S**2 before annihilation = 0.8150

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8649 2.2183 0.0001 2.3809

Quadrupole moment

XX YY ZZ XY XZ YZ
70.1621 -37.7898 -71.0231 4.7843 -0.0001 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -569.023213320 Eh

Energy Value Units
HF -569.0232133 Eh

Spin

S^2

S**2 before annihilation = 0.8194

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8572 2.1617 0.0001 2.3254

Quadrupole moment

XX YY ZZ XY XZ YZ
71.1010 -37.4444 -71.0688 4.5760 -0.0001 0.0001

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