GENERAL INFO

Title: /Phenazine/Phenazine-H2/Charge_3 q3_p28_M4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322467
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: 3 4

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -568.843131653 Eh

Spin

S^2

S**2 before annihilation = 3.7696

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3178 -0.2321 -0.0001 2.3294

Quadrupole moment

XX YY ZZ XY XZ YZ
75.4671 -38.9717 -71.1939 0.1818 0.0016 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -568.843131653 Eh
Zero-point correction 0.135972 Eh
Thermal correction to Energy 0.145752 Eh
Thermal correction to Enthalpy 0.146696 Eh
Thermal correction to Gibbs Free Energy 0.099646 Eh
Sum of electronic and zero-point Energies -568.707160 Eh
Sum of electronic and thermal Energies -568.697380 Eh
Sum of electronic and thermal Enthalpies -568.696436 Eh
Sum of electronic and thermal Free Energies -568.743486 Eh

Spin

S^2

S**2 before annihilation = 3.7696

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3178 -0.2321 -0.0001 2.3294

Quadrupole moment

XX YY ZZ XY XZ YZ
75.4671 -38.9717 -71.1939 0.1818 0.0016 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -568.996461247 Eh

Energy Value Units
HF -568.9964612 Eh

Spin

S^2

S**2 before annihilation = 3.7705

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2800 -0.3170 -0.0001 2.3020

Quadrupole moment

XX YY ZZ XY XZ YZ
76.2892 -38.5142 -71.2209 0.0249 0.0015 -0.0003

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