GENERAL INFO

Title: /Acridine/Acridine-H2/Charge_1 q1_p26_M4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322978
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: -553.927718824 Eh

Spin

S^2

S**2 before annihilation = 3.7832

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 3.8117 -0.0000 3.8117

Quadrupole moment

XX YY ZZ XY XZ YZ
-15.0820 -64.1292 -78.5184 -0.0000 0.0000 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -553.927718824 Eh
Zero-point correction 0.156024 Eh
Thermal correction to Energy 0.165388 Eh
Thermal correction to Enthalpy 0.166332 Eh
Thermal correction to Gibbs Free Energy 0.119929 Eh
Sum of electronic and zero-point Energies -553.771695 Eh
Sum of electronic and thermal Energies -553.762331 Eh
Sum of electronic and thermal Enthalpies -553.761387 Eh
Sum of electronic and thermal Free Energies -553.807789 Eh

Spin

S^2

S**2 before annihilation = 3.7832

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 3.8117 -0.0000 3.8117

Quadrupole moment

XX YY ZZ XY XZ YZ
-15.0820 -64.1292 -78.5184 -0.0000 0.0000 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -554.078840590 Eh

Energy Value Units
HF -554.0788406 Eh

Spin

S^2

S**2 before annihilation = 3.7833

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 3.8902 -0.0000 3.8902

Quadrupole moment

XX YY ZZ XY XZ YZ
-15.2886 -65.3790 -80.0037 -0.0000 0.0000 0.0001

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