GENERAL INFO

Title: /Acridine/Acridine-H2/Charge_3 q3_p92_M4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322839
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 4

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -552.843108684 Eh

Spin

S^2

S**2 before annihilation = 3.7863

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4523 3.1046 -0.0001 3.9563

Quadrupole moment

XX YY ZZ XY XZ YZ
79.3045 -36.4783 -72.7338 1.0206 0.0005 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -552.843108684 Eh
Zero-point correction 0.148786 Eh
Thermal correction to Energy 0.159429 Eh
Thermal correction to Enthalpy 0.160374 Eh
Thermal correction to Gibbs Free Energy 0.111350 Eh
Sum of electronic and zero-point Energies -552.694323 Eh
Sum of electronic and thermal Energies -552.683679 Eh
Sum of electronic and thermal Enthalpies -552.682735 Eh
Sum of electronic and thermal Free Energies -552.731759 Eh

Spin

S^2

S**2 before annihilation = 3.7863

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4523 3.1045 -0.0001 3.9563

Quadrupole moment

XX YY ZZ XY XZ YZ
79.3044 -36.4783 -72.7338 1.0206 0.0005 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -552.987878667 Eh

Energy Value Units
HF -552.9878787 Eh

Spin

S^2

S**2 before annihilation = 3.7855

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3871 3.0917 -0.0000 3.9059

Quadrupole moment

XX YY ZZ XY XZ YZ
80.1906 -36.2996 -72.8003 0.8136 0.0006 -0.0006

Report data Creative Commons License
This HTML file Creative Commons License