GENERAL INFO

Title: /Acridine/Acridine-H/Charge_0 q0_p8_M4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323076
Program: Gaussian 16 EM64L-G16RevB.01
Author: Lamsabhi, Al Mokhtar
Formula: C13H8N
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: -554.825171058 Eh

Spin

S^2

S**2 before annihilation = 3.7799

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8733 1.3414 -0.0000 1.6007

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7467 -72.6506 -83.2099 2.0233 -0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -554.825171058 Eh
Zero-point correction 0.165626 Eh
Thermal correction to Energy 0.175246 Eh
Thermal correction to Enthalpy 0.176190 Eh
Thermal correction to Gibbs Free Energy 0.129402 Eh
Sum of electronic and zero-point Energies -554.659545 Eh
Sum of electronic and thermal Energies -554.649925 Eh
Sum of electronic and thermal Enthalpies -554.648981 Eh
Sum of electronic and thermal Free Energies -554.695769 Eh

Spin

S^2

S**2 before annihilation = 3.7799

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8733 1.3414 -0.0000 1.6007

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7467 -72.6506 -83.2099 2.0233 -0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -554.986914065 Eh

Energy Value Units
HF -554.9869141 Eh

Spin

S^2

S**2 before annihilation = 3.7800

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9484 1.3787 -0.0000 1.6734

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6837 -74.3436 -85.9395 2.3348 0.0000 -0.0001

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