GENERAL INFO

Title: /Phenazine/Phenazine-H2/Charge_1 q1_p26_M4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322779
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: -569.948119354 Eh

Spin

S^2

S**2 before annihilation = 3.7806

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 1.9270 -0.0006 1.9270

Quadrupole moment

XX YY ZZ XY XZ YZ
-10.0324 -68.5956 -76.9056 0.0000 0.0003 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -569.948119354 Eh
Zero-point correction 0.143507 Eh
Thermal correction to Energy 0.152753 Eh
Thermal correction to Enthalpy 0.153697 Eh
Thermal correction to Gibbs Free Energy 0.107499 Eh
Sum of electronic and zero-point Energies -569.804612 Eh
Sum of electronic and thermal Energies -569.795367 Eh
Sum of electronic and thermal Enthalpies -569.794423 Eh
Sum of electronic and thermal Free Energies -569.840621 Eh

Spin

S^2

S**2 before annihilation = 3.7806

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.9270 -0.0006 1.9270

Quadrupole moment

XX YY ZZ XY XZ YZ
-10.0324 -68.5956 -76.9056 0.0000 0.0003 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -570.106344646 Eh

Energy Value Units
HF -570.1063446 Eh

Spin

S^2

S**2 before annihilation = 3.7806

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.9679 -0.0006 1.9679

Quadrupole moment

XX YY ZZ XY XZ YZ
-10.0098 -69.8816 -78.2925 0.0000 0.0003 0.0001

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