GENERAL INFO

Title: /Phenazine/Phenazine-H/Charge_2 q2_p1_M4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322819
Program: Gaussian 16 EM64L-G16RevB.01
Author: Lamsabhi, Al Mokhtar
Formula: C12H7N2
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 4

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -570.170413454 Eh

Spin

S^2

S**2 before annihilation = 3.7830

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0723 -0.5260 -0.0004 1.1944

Quadrupole moment

XX YY ZZ XY XZ YZ
17.3199 -46.0233 -75.3537 2.1891 0.0038 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -570.170413454 Eh
Zero-point correction 0.152769 Eh
Thermal correction to Energy 0.162788 Eh
Thermal correction to Enthalpy 0.163732 Eh
Thermal correction to Gibbs Free Energy 0.115981 Eh
Sum of electronic and zero-point Energies -570.017645 Eh
Sum of electronic and thermal Energies -570.007626 Eh
Sum of electronic and thermal Enthalpies -570.006682 Eh
Sum of electronic and thermal Free Energies -570.054432 Eh

Spin

S^2

S**2 before annihilation = 3.7830

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0723 -0.5260 -0.0004 1.1944

Quadrupole moment

XX YY ZZ XY XZ YZ
17.3199 -46.0233 -75.3537 2.1891 0.0038 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -570.324680900 Eh

Energy Value Units
HF -570.3246809 Eh

Spin

S^2

S**2 before annihilation = 3.7831

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0500 -0.5332 -0.0004 1.1776

Quadrupole moment

XX YY ZZ XY XZ YZ
17.5994 -46.1798 -75.8869 2.1997 0.0039 0.0003

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