GENERAL INFO

Title: /Acridine/Acridine/Charge_1 q1_M4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323088
Program: Gaussian 16 EM64L-G16RevB.01
Author: Lamsabhi, Al Mokhtar
Formula: C13H9N
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: -555.216007462 Eh

Spin

S^2

S**2 before annihilation = 3.7738

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.2271 0.0003 0.2271

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.5681 -56.1942 -81.5279 0.0000 -0.0006 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -555.216007462 Eh
Zero-point correction 0.177204 Eh
Thermal correction to Energy 0.187479 Eh
Thermal correction to Enthalpy 0.188423 Eh
Thermal correction to Gibbs Free Energy 0.139793 Eh
Sum of electronic and zero-point Energies -555.038803 Eh
Sum of electronic and thermal Energies -555.028529 Eh
Sum of electronic and thermal Enthalpies -555.027585 Eh
Sum of electronic and thermal Free Energies -555.076214 Eh

Spin

S^2

S**2 before annihilation = 3.7738

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.2271 0.0003 0.2271

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.5682 -56.1942 -81.5279 0.0000 -0.0006 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -555.368806952 Eh

Energy Value Units
HF -555.368807 Eh

Spin

S^2

S**2 before annihilation = 3.7746

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.2185 0.0003 0.2185

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.8271 -56.9391 -82.9937 0.0000 -0.0008 -0.0000

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