GENERAL INFO

Title: /Phenazine/Phenazine-H2/Charge_2 q2_p28_M3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322487
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: -569.498947245 Eh

Spin

S^2

S**2 before annihilation = 2.0181

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8180 -0.4572 -0.0000 1.8746

Quadrupole moment

XX YY ZZ XY XZ YZ
27.5707 -50.2741 -74.5318 -0.1968 -0.0003 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -569.498947245 Eh
Zero-point correction 0.140316 Eh
Thermal correction to Energy 0.150045 Eh
Thermal correction to Enthalpy 0.150989 Eh
Thermal correction to Gibbs Free Energy 0.104273 Eh
Sum of electronic and zero-point Energies -569.358631 Eh
Sum of electronic and thermal Energies -569.348903 Eh
Sum of electronic and thermal Enthalpies -569.347958 Eh
Sum of electronic and thermal Free Energies -569.394675 Eh

Spin

S^2

S**2 before annihilation = 2.0181

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8180 -0.4572 -0.0000 1.8746

Quadrupole moment

XX YY ZZ XY XZ YZ
27.5707 -50.2741 -74.5318 -0.1968 -0.0003 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -569.654411474 Eh

Energy Value Units
HF -569.6544115 Eh

Spin

S^2

S**2 before annihilation = 2.0184

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7763 -0.5158 -0.0000 1.8496

Quadrupole moment

XX YY ZZ XY XZ YZ
27.9405 -50.4001 -75.0685 -0.2837 -0.0002 0.0002

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