GENERAL INFO

Title: /Phenazine/Phenazine-H/Charge_1 q1_p2_M1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322545
Program: Gaussian 16 EM64L-G16RevB.01
Author: Lamsabhi, Al Mokhtar
Formula: C12H7N2
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -570.648133977 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0172 0.0543 0.0000 3.0177

Quadrupole moment

XX YY ZZ XY XZ YZ
-13.1625 -64.0991 -78.9266 -1.8659 0.0002 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -570.648133977 Eh
Zero-point correction 0.155235 Eh
Thermal correction to Energy 0.164823 Eh
Thermal correction to Enthalpy 0.165767 Eh
Thermal correction to Gibbs Free Energy 0.120347 Eh
Sum of electronic and zero-point Energies -570.492899 Eh
Sum of electronic and thermal Energies -570.483311 Eh
Sum of electronic and thermal Enthalpies -570.482367 Eh
Sum of electronic and thermal Free Energies -570.527787 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0172 0.0543 0.0000 3.0177

Quadrupole moment

XX YY ZZ XY XZ YZ
-13.1625 -64.0991 -78.9266 -1.8659 0.0002 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -570.809600815 Eh

Energy Value Units
HF -570.8096008 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0594 0.0049 0.0000 3.0594

Quadrupole moment

XX YY ZZ XY XZ YZ
-13.6321 -65.0107 -80.2346 -1.9917 0.0003 -0.0003

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