GENERAL INFO

Title: /Phenazine/Phenazine-H2/Charge_0 q0_p214_M1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322533
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: -570.259856701 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0555 -0.9026 -0.0036 0.9044

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.3981 -79.0662 -80.1553 -3.2543 -0.0121 0.0032

JOB |

Energies

Energy Value Units
SCF Done: -570.259856701 Eh
Zero-point correction 0.144037 Eh
Thermal correction to Energy 0.153178 Eh
Thermal correction to Enthalpy 0.154123 Eh
Thermal correction to Gibbs Free Energy 0.109589 Eh
Sum of electronic and zero-point Energies -570.115819 Eh
Sum of electronic and thermal Energies -570.106678 Eh
Sum of electronic and thermal Enthalpies -570.105734 Eh
Sum of electronic and thermal Free Energies -570.150268 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0555 -0.9026 -0.0036 0.9043

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.3981 -79.0662 -80.1553 -3.2543 -0.0121 0.0032

JOB |

Energies

Energy Value Units
SCF Done: -570.429307545 Eh

Energy Value Units
HF -570.4293075 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1222 -0.9111 -0.0047 0.9193

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5139 -81.2610 -82.6561 -3.4598 -0.0163 0.0036

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