GENERAL INFO

Title: /Phenazine/Phenazine-H2/Charge_2 q2_p214_M3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322492
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: -569.514921293 Eh

Spin

S^2

S**2 before annihilation = 2.0366

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3842 0.0015 -0.0013 1.3842

Quadrupole moment

XX YY ZZ XY XZ YZ
33.8964 -51.2653 -74.5048 -1.3587 -0.0011 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -569.514921293 Eh
Zero-point correction 0.140333 Eh
Thermal correction to Energy 0.150091 Eh
Thermal correction to Enthalpy 0.151035 Eh
Thermal correction to Gibbs Free Energy 0.104340 Eh
Sum of electronic and zero-point Energies -569.374588 Eh
Sum of electronic and thermal Energies -569.364830 Eh
Sum of electronic and thermal Enthalpies -569.363886 Eh
Sum of electronic and thermal Free Energies -569.410582 Eh

Spin

S^2

S**2 before annihilation = 2.0366

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3842 0.0015 -0.0013 1.3842

Quadrupole moment

XX YY ZZ XY XZ YZ
33.8964 -51.2653 -74.5048 -1.3587 -0.0011 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -569.669982301 Eh

Energy Value Units
HF -569.6699823 Eh

Spin

S^2

S**2 before annihilation = 2.0364

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3799 -0.0256 -0.0013 1.3801

Quadrupole moment

XX YY ZZ XY XZ YZ
34.4677 -51.5134 -75.0579 -1.3783 -0.0011 -0.0003

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