GENERAL INFO

Title: /Acridine/Acridine-H/Charge_3 q3_p11_M1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323045
Program: Gaussian 16 EM64L-G16RevB.01
Author: Lamsabhi, Al Mokhtar
Formula: C13H8N
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 3 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -553.555706334 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.8936 0.0000 1.8936

Quadrupole moment

XX YY ZZ XY XZ YZ
70.4693 -31.0487 -73.6135 0.0001 -0.0001 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -553.555706334 Eh
Zero-point correction 0.163479 Eh
Thermal correction to Energy 0.173974 Eh
Thermal correction to Enthalpy 0.174918 Eh
Thermal correction to Gibbs Free Energy 0.127697 Eh
Sum of electronic and zero-point Energies -553.392228 Eh
Sum of electronic and thermal Energies -553.381732 Eh
Sum of electronic and thermal Enthalpies -553.380788 Eh
Sum of electronic and thermal Free Energies -553.428010 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 1.8936 0.0000 1.8936

Quadrupole moment

XX YY ZZ XY XZ YZ
70.4693 -31.0487 -73.6135 0.0001 -0.0001 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -553.700712424 Eh

Energy Value Units
HF -553.7007124 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.8796 0.0000 1.8796

Quadrupole moment

XX YY ZZ XY XZ YZ
71.2617 -31.0264 -73.6542 0.0001 -0.0001 0.0000

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