GENERAL INFO

Title: /Acridine/Acridine-H2/Charge_2 q2_p913_M1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322617
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: -553.499761445 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -3.0368 0.0017 3.0368

Quadrupole moment

XX YY ZZ XY XZ YZ
36.3671 -46.6363 -77.4217 0.0000 -0.0000 -0.0018

JOB |

Energies

Energy Value Units
SCF Done: -553.499761445 Eh
Zero-point correction 0.151673 Eh
Thermal correction to Energy 0.161845 Eh
Thermal correction to Enthalpy 0.162790 Eh
Thermal correction to Gibbs Free Energy 0.116399 Eh
Sum of electronic and zero-point Energies -553.348088 Eh
Sum of electronic and thermal Energies -553.337916 Eh
Sum of electronic and thermal Enthalpies -553.336972 Eh
Sum of electronic and thermal Free Energies -553.383363 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -3.0368 0.0017 3.0368

Quadrupole moment

XX YY ZZ XY XZ YZ
36.3671 -46.6363 -77.4217 0.0000 -0.0000 -0.0018

JOB |

Energies

Energy Value Units
SCF Done: -553.650373466 Eh

Energy Value Units
HF -553.6503735 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -3.0274 0.0017 3.0274

Quadrupole moment

XX YY ZZ XY XZ YZ
36.3144 -47.0356 -77.9736 0.0000 -0.0000 -0.0018

Report data Creative Commons License
This HTML file Creative Commons License