GENERAL INFO

Title: /Phenazine/Phenazine-H2/Charge_3 q3_p114_M2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322462
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: -568.866496194 Eh

Spin

S^2

S**2 before annihilation = 1.3234

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3223 0.0005 0.0000 1.3223

Quadrupole moment

XX YY ZZ XY XZ YZ
55.2117 -30.6710 -71.0621 0.0007 0.0013 -0.2997

JOB |

Energies

Energy Value Units
SCF Done: -568.866496194 Eh
Zero-point correction 0.137320 Eh
Thermal correction to Energy 0.147761 Eh
Thermal correction to Enthalpy 0.148705 Eh
Thermal correction to Gibbs Free Energy 0.101060 Eh
Sum of electronic and zero-point Energies -568.729176 Eh
Sum of electronic and thermal Energies -568.718735 Eh
Sum of electronic and thermal Enthalpies -568.717791 Eh
Sum of electronic and thermal Free Energies -568.765436 Eh

Spin

S^2

S**2 before annihilation = 1.3234

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3223 0.0005 0.0000 1.3223

Quadrupole moment

XX YY ZZ XY XZ YZ
55.2117 -30.6710 -71.0621 0.0008 0.0013 -0.2997

JOB |

Energies

Energy Value Units
SCF Done: -569.020586109 Eh

Energy Value Units
HF -569.0205861 Eh

Spin

S^2

S**2 before annihilation = 1.3327

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3110 0.0005 0.0001 1.3110

Quadrupole moment

XX YY ZZ XY XZ YZ
56.0975 -30.3869 -71.0635 0.0008 0.0012 -0.3147

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