GENERAL INFO

Title: /Phenazine/Phenazine-H2/Charge_0 q0_p213_M3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322530
Program: Gaussian 16 EM64L-G16RevB.01
Author: Lamsabhi, Al Mokhtar
Formula: C12H6N2
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: 0 3

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -570.233347624 Eh

Spin

S^2

S**2 before annihilation = 2.0080

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6994 -0.0000 -0.0003 0.6994

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8769 -81.1227 -80.6219 -0.0000 0.0002 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -570.233347624 Eh
Zero-point correction 0.144319 Eh
Thermal correction to Energy 0.153458 Eh
Thermal correction to Enthalpy 0.154402 Eh
Thermal correction to Gibbs Free Energy 0.108693 Eh
Sum of electronic and zero-point Energies -570.089029 Eh
Sum of electronic and thermal Energies -570.079890 Eh
Sum of electronic and thermal Enthalpies -570.078946 Eh
Sum of electronic and thermal Free Energies -570.124655 Eh

Spin

S^2

S**2 before annihilation = 2.0080

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6994 0.0000 -0.0003 0.6994

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8769 -81.1228 -80.6219 -0.0000 0.0002 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -570.402247719 Eh

Energy Value Units
HF -570.4022477 Eh

Spin

S^2

S**2 before annihilation = 2.0084

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7112 -0.0000 -0.0004 0.7112

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8960 -83.8783 -83.1531 -0.0000 0.0002 0.0000

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