GENERAL INFO

Title: /Phenazine/Phenazine-H/Charge_3 q3_p1_M3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322815
Program: Gaussian 16 EM64L-G16RevB.01
Author: Lamsabhi, Al Mokhtar
Formula: C12H7N2
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 3

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -569.562040425 Eh

Spin

S^2

S**2 before annihilation = 2.0295

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1394 0.1101 -0.0001 2.1422

Quadrupole moment

XX YY ZZ XY XZ YZ
72.3066 -32.1518 -73.2568 -0.4639 0.0002 -0.0011

JOB |

Energies

Energy Value Units
SCF Done: -569.562040425 Eh
Zero-point correction 0.149603 Eh
Thermal correction to Energy 0.159898 Eh
Thermal correction to Enthalpy 0.160843 Eh
Thermal correction to Gibbs Free Energy 0.113219 Eh
Sum of electronic and zero-point Energies -569.412438 Eh
Sum of electronic and thermal Energies -569.402142 Eh
Sum of electronic and thermal Enthalpies -569.401198 Eh
Sum of electronic and thermal Free Energies -569.448821 Eh

Spin

S^2

S**2 before annihilation = 2.0295

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1394 0.1101 -0.0001 2.1422

Quadrupole moment

XX YY ZZ XY XZ YZ
72.3066 -32.1518 -73.2568 -0.4639 0.0002 -0.0011

JOB |

Energies

Energy Value Units
SCF Done: -569.715840034 Eh

Energy Value Units
HF -569.71584 Eh

Spin

S^2

S**2 before annihilation = 2.0290

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0719 0.1028 -0.0002 2.0745

Quadrupole moment

XX YY ZZ XY XZ YZ
72.9308 -31.9393 -73.1911 -0.5026 0.0002 -0.0011

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