GENERAL INFO

Title: /Acridine/Acridine-H2/Charge_2 q2_p19_M1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322641
Program: Gaussian 16 EM64L-G16RevB.01
Author: Lamsabhi, Al Mokhtar
Formula: C13H7N
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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -553.500259800 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4595 -1.9548 -0.0015 2.4396

Quadrupole moment

XX YY ZZ XY XZ YZ
33.4672 -44.0505 -77.4931 4.0136 0.0081 -0.0090

JOB |

Energies

Energy Value Units
SCF Done: -553.500259800 Eh
Zero-point correction 0.150597 Eh
Thermal correction to Energy 0.160374 Eh
Thermal correction to Enthalpy 0.161318 Eh
Thermal correction to Gibbs Free Energy 0.115696 Eh
Sum of electronic and zero-point Energies -553.349662 Eh
Sum of electronic and thermal Energies -553.339886 Eh
Sum of electronic and thermal Enthalpies -553.338942 Eh
Sum of electronic and thermal Free Energies -553.384563 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4595 -1.9548 -0.0015 2.4396

Quadrupole moment

XX YY ZZ XY XZ YZ
33.4672 -44.0505 -77.4931 4.0136 0.0081 -0.0090

JOB |

Energies

Energy Value Units
SCF Done: -553.650874011 Eh

Energy Value Units
HF -553.650874 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4416 -1.9512 -0.0016 2.4260

Quadrupole moment

XX YY ZZ XY XZ YZ
33.4605 -44.5255 -78.0569 4.0496 0.0076 -0.0087

Report data Creative Commons License
This HTML file Creative Commons License