GENERAL INFO

Title: /Acridine/Acridine-H2/Charge_3 q3_p213_M2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322874
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: 3 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -552.864887022 Eh

Spin

S^2

S**2 before annihilation = 0.9264

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1374 2.8726 0.0002 3.0896

Quadrupole moment

XX YY ZZ XY XZ YZ
78.0428 -34.9896 -72.7957 -1.9286 -0.0009 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -552.864887022 Eh
Zero-point correction 0.150152 Eh
Thermal correction to Energy 0.160475 Eh
Thermal correction to Enthalpy 0.161419 Eh
Thermal correction to Gibbs Free Energy 0.113994 Eh
Sum of electronic and zero-point Energies -552.714735 Eh
Sum of electronic and thermal Energies -552.704412 Eh
Sum of electronic and thermal Enthalpies -552.703468 Eh
Sum of electronic and thermal Free Energies -552.750893 Eh

Spin

S^2

S**2 before annihilation = 0.9264

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1374 2.8726 0.0002 3.0896

Quadrupole moment

XX YY ZZ XY XZ YZ
78.0428 -34.9896 -72.7957 -1.9286 -0.0009 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -553.009404968 Eh

Energy Value Units
HF -553.009405 Eh

Spin

S^2

S**2 before annihilation = 0.9227

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1159 2.8356 0.0001 3.0473

Quadrupole moment

XX YY ZZ XY XZ YZ
78.8571 -34.8757 -72.8690 -1.9568 -0.0008 -0.0002

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