GENERAL INFO

Title: /Phenazine/Phenazine-H2/Charge_0 q0_p213_M1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322531
Program: Gaussian 16 EM64L-G16RevB.01
Author: Lamsabhi, Al Mokhtar
Formula: C12H6N2
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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -570.242168983 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4071 0.0001 0.0002 1.4071

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9298 -81.9163 -80.1299 -0.0009 -0.0007 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -570.242168983 Eh
Zero-point correction 0.142630 Eh
Thermal correction to Energy 0.152837 Eh
Thermal correction to Enthalpy 0.153781 Eh
Thermal correction to Gibbs Free Energy 0.106981 Eh
Sum of electronic and zero-point Energies -570.099539 Eh
Sum of electronic and thermal Energies -570.089332 Eh
Sum of electronic and thermal Enthalpies -570.088388 Eh
Sum of electronic and thermal Free Energies -570.135188 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4071 0.0001 0.0002 1.4071

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9298 -81.9163 -80.1299 -0.0009 -0.0007 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -570.417254221 Eh

Energy Value Units
HF -570.4172542 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4499 0.0001 0.0004 1.4499

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5877 -84.4335 -82.7305 -0.0010 -0.0010 0.0001

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