GENERAL INFO

Title: /Phenazine/Phenazine-H/Charge_0 q0_p1_M4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322827
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: 0 4

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -570.860253444 Eh

Spin

S^2

S**2 before annihilation = 3.7806

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9134 -0.3600 -0.0001 0.9818

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5761 -76.7166 -81.5152 2.0953 -0.0001 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -570.860253444 Eh
Zero-point correction 0.153636 Eh
Thermal correction to Energy 0.163092 Eh
Thermal correction to Enthalpy 0.164036 Eh
Thermal correction to Gibbs Free Energy 0.117510 Eh
Sum of electronic and zero-point Energies -570.706618 Eh
Sum of electronic and thermal Energies -570.697162 Eh
Sum of electronic and thermal Enthalpies -570.696218 Eh
Sum of electronic and thermal Free Energies -570.742743 Eh

Spin

S^2

S**2 before annihilation = 3.7806

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9134 -0.3600 -0.0001 0.9818

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5761 -76.7166 -81.5152 2.0953 -0.0001 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -571.029357177 Eh

Energy Value Units
HF -571.0293572 Eh

Spin

S^2

S**2 before annihilation = 3.7809

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9880 -0.4093 -0.0001 1.0694

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9386 -78.7181 -84.1203 2.3977 -0.0001 0.0001

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