GENERAL INFO

Title: /Acridine/Acridine/Charge_0 q0_M1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323091
Program: Gaussian 16 EM64L-G16RevB.01
Author: Lamsabhi, Al Mokhtar
Formula: C13H9N
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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -555.584539403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 1.8565 -0.0001 1.8565

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3371 -73.9449 -83.9567 -0.0000 0.0001 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -555.584539403 Eh
Zero-point correction 0.182386 Eh
Thermal correction to Energy 0.191667 Eh
Thermal correction to Enthalpy 0.192611 Eh
Thermal correction to Gibbs Free Energy 0.147726 Eh
Sum of electronic and zero-point Energies -555.402154 Eh
Sum of electronic and thermal Energies -555.392873 Eh
Sum of electronic and thermal Enthalpies -555.391929 Eh
Sum of electronic and thermal Free Energies -555.436813 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 1.8565 -0.0001 1.8565

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3371 -73.9449 -83.9567 -0.0000 0.0001 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -555.746630782 Eh

Energy Value Units
HF -555.7466308 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 1.9373 -0.0001 1.9373

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2426 -75.9426 -86.6558 0.0000 0.0001 0.0003

Report data Creative Commons License
This HTML file Creative Commons License