GENERAL INFO

Title: /Phenazine/Phenazine-H2/Charge_1 q1_p28_M2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322507
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: 1 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -569.955403593 Eh

Spin

S^2

S**2 before annihilation = 0.7632

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7919 -0.5514 -0.0001 3.8318

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.1289 -63.4024 -78.0859 0.7107 -0.0004 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -569.955403593 Eh
Zero-point correction 0.141881 Eh
Thermal correction to Energy 0.151462 Eh
Thermal correction to Enthalpy 0.152406 Eh
Thermal correction to Gibbs Free Energy 0.106379 Eh
Sum of electronic and zero-point Energies -569.813523 Eh
Sum of electronic and thermal Energies -569.803942 Eh
Sum of electronic and thermal Enthalpies -569.802998 Eh
Sum of electronic and thermal Free Energies -569.849025 Eh

Spin

S^2

S**2 before annihilation = 0.7632

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7919 -0.5514 -0.0001 3.8318

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.1289 -63.4024 -78.0859 0.7108 -0.0004 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -570.116553430 Eh

Energy Value Units
HF -570.1165534 Eh

Spin

S^2

S**2 before annihilation = 0.7618

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8666 -0.6159 -0.0001 3.9153

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.8255 -64.2631 -79.3867 0.7253 -0.0004 0.0001

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