GENERAL INFO

Title: /Phenazine/Phenazine-H2/Charge_1 q1_p27_M4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322781
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: -569.949517991 Eh

Spin

S^2

S**2 before annihilation = 3.7809

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0672 1.3679 -0.0003 1.7350

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.1309 -65.0859 -76.9032 -0.0142 -0.0002 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -569.949517991 Eh
Zero-point correction 0.143307 Eh
Thermal correction to Energy 0.152568 Eh
Thermal correction to Enthalpy 0.153512 Eh
Thermal correction to Gibbs Free Energy 0.107322 Eh
Sum of electronic and zero-point Energies -569.806211 Eh
Sum of electronic and thermal Energies -569.796950 Eh
Sum of electronic and thermal Enthalpies -569.796006 Eh
Sum of electronic and thermal Free Energies -569.842196 Eh

Spin

S^2

S**2 before annihilation = 3.7809

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0673 1.3679 -0.0003 1.7350

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.1309 -65.0859 -76.9032 -0.0141 -0.0002 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -570.107793935 Eh

Energy Value Units
HF -570.1077939 Eh

Spin

S^2

S**2 before annihilation = 3.7808

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0820 1.4089 -0.0003 1.7765

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.3764 -66.2207 -78.2958 -0.0600 -0.0002 -0.0001

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