GENERAL INFO

Title: /Acridine/Acridine-H2/Charge_1 q1_p82_M4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322950
Program: Gaussian 16 EM64L-G16RevB.01
Author: Lamsabhi, Al Mokhtar
Formula: C13H7N
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: -553.929637812 Eh

Spin

S^2

S**2 before annihilation = 3.7796

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0867 2.5499 -0.0000 2.7718

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.1366 -60.4360 -78.5133 3.8896 -0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -553.929637812 Eh
Zero-point correction 0.155867 Eh
Thermal correction to Energy 0.165239 Eh
Thermal correction to Enthalpy 0.166183 Eh
Thermal correction to Gibbs Free Energy 0.119799 Eh
Sum of electronic and zero-point Energies -553.773771 Eh
Sum of electronic and thermal Energies -553.764399 Eh
Sum of electronic and thermal Enthalpies -553.763455 Eh
Sum of electronic and thermal Free Energies -553.809839 Eh

Spin

S^2

S**2 before annihilation = 3.7796

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0867 2.5499 -0.0000 2.7718

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.1366 -60.4360 -78.5133 3.8896 -0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -554.080754864 Eh

Energy Value Units
HF -554.0807549 Eh

Spin

S^2

S**2 before annihilation = 3.7798

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0920 2.5825 -0.0000 2.8039

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.6639 -61.5173 -80.0064 4.0761 -0.0000 0.0000

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