GENERAL INFO

Title: /Acridine/Acridine-H/Charge_1 q1_p9_M3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323064
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: 1 3

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -554.626281261 Eh

Spin

S^2

S**2 before annihilation = 2.0220

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0018 1.1945 -0.0000 1.1945

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.3902 -60.9200 -79.3440 2.1711 0.0000 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -554.626281261 Eh
Zero-point correction 0.169129 Eh
Thermal correction to Energy 0.178519 Eh
Thermal correction to Enthalpy 0.179463 Eh
Thermal correction to Gibbs Free Energy 0.133299 Eh
Sum of electronic and zero-point Energies -554.457152 Eh
Sum of electronic and thermal Energies -554.447763 Eh
Sum of electronic and thermal Enthalpies -554.446818 Eh
Sum of electronic and thermal Free Energies -554.492983 Eh

Spin

S^2

S**2 before annihilation = 2.0220

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0018 1.1945 -0.0000 1.1945

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.3902 -60.9200 -79.3440 2.1711 0.0000 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -554.777665620 Eh

Energy Value Units
HF -554.7776656 Eh

Spin

S^2

S**2 before annihilation = 2.0221

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0192 1.1904 -0.0000 1.1905

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.7457 -62.0766 -80.8561 2.2621 0.0000 0.0001

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