GENERAL INFO

Title: /Acridine/Acridine-H2/Charge_1 q1_p26_M2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322702
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 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -553.920955006 Eh

Spin

S^2

S**2 before annihilation = 1.7680

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 3.7430 0.0002 3.7430

Quadrupole moment

XX YY ZZ XY XZ YZ
-15.3992 -64.2018 -78.5409 -0.0000 -0.0002 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -553.920955006 Eh
Zero-point correction 0.155234 Eh
Thermal correction to Energy 0.164825 Eh
Thermal correction to Enthalpy 0.165769 Eh
Thermal correction to Gibbs Free Energy 0.119624 Eh
Sum of electronic and zero-point Energies -553.765721 Eh
Sum of electronic and thermal Energies -553.756130 Eh
Sum of electronic and thermal Enthalpies -553.755186 Eh
Sum of electronic and thermal Free Energies -553.801331 Eh

Spin

S^2

S**2 before annihilation = 1.7680

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 3.7430 0.0002 3.7430

Quadrupole moment

XX YY ZZ XY XZ YZ
-15.3992 -64.2018 -78.5409 -0.0000 -0.0002 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -554.072510462 Eh

Energy Value Units
HF -554.0725105 Eh

Spin

S^2

S**2 before annihilation = 1.7685

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 3.8324 0.0002 3.8324

Quadrupole moment

XX YY ZZ XY XZ YZ
-15.5648 -65.4576 -80.0294 -0.0000 -0.0002 -0.0007

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