GENERAL INFO

Title: /Phenazine/Phenazine-H2/Charge_1 q1_p213_M4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322510
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 4

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -569.947340672 Eh

Spin

S^2

S**2 before annihilation = 3.7790

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2688 0.0000 -0.0005 0.2688

Quadrupole moment

XX YY ZZ XY XZ YZ
-10.0353 -68.3399 -76.9054 0.0000 0.0003 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -569.947340672 Eh
Zero-point correction 0.143679 Eh
Thermal correction to Energy 0.152924 Eh
Thermal correction to Enthalpy 0.153868 Eh
Thermal correction to Gibbs Free Energy 0.107664 Eh
Sum of electronic and zero-point Energies -569.803662 Eh
Sum of electronic and thermal Energies -569.794417 Eh
Sum of electronic and thermal Enthalpies -569.793473 Eh
Sum of electronic and thermal Free Energies -569.839677 Eh

Spin

S^2

S**2 before annihilation = 3.7790

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2688 -0.0000 -0.0005 0.2688

Quadrupole moment

XX YY ZZ XY XZ YZ
-10.0352 -68.3399 -76.9054 0.0000 0.0003 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -570.105562013 Eh

Energy Value Units
HF -570.105562 Eh

Spin

S^2

S**2 before annihilation = 3.7790

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2555 -0.0000 -0.0005 0.2555

Quadrupole moment

XX YY ZZ XY XZ YZ
-10.0054 -69.5969 -78.2894 0.0000 0.0003 0.0001

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