GENERAL INFO

Title: /Phenazine/Phenazine-H2/Charge_2 q2_p28_M1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322488
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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -569.514779370 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7042 0.2903 -0.0003 1.7287

Quadrupole moment

XX YY ZZ XY XZ YZ
36.9850 -49.3280 -75.8601 -4.2750 0.0010 0.0024

JOB |

Energies

Energy Value Units
SCF Done: -569.514779370 Eh
Zero-point correction 0.138188 Eh
Thermal correction to Energy 0.147788 Eh
Thermal correction to Enthalpy 0.148732 Eh
Thermal correction to Gibbs Free Energy 0.103411 Eh
Sum of electronic and zero-point Energies -569.376592 Eh
Sum of electronic and thermal Energies -569.366991 Eh
Sum of electronic and thermal Enthalpies -569.366047 Eh
Sum of electronic and thermal Free Energies -569.411368 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7041 0.2903 -0.0003 1.7287

Quadrupole moment

XX YY ZZ XY XZ YZ
36.9849 -49.3280 -75.8601 -4.2750 0.0010 0.0024

JOB |

Energies

Energy Value Units
SCF Done: -569.673117552 Eh

Energy Value Units
HF -569.6731176 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6631 0.2495 -0.0003 1.6817

Quadrupole moment

XX YY ZZ XY XZ YZ
37.0980 -49.6245 -76.3410 -4.3716 0.0009 0.0023

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