GENERAL INFO

Title: /Acridine/Acridine-H2/Charge_3 q3_p111_M4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322865
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: -552.833852093 Eh

Spin

S^2

S**2 before annihilation = 3.8376

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9512 -2.2547 -0.0005 2.4471

Quadrupole moment

XX YY ZZ XY XZ YZ
69.0799 -34.0752 -71.5523 -3.3993 -0.0007 -0.0043

JOB |

Energies

Energy Value Units
SCF Done: -552.833852093 Eh
Zero-point correction 0.149795 Eh
Thermal correction to Energy 0.159690 Eh
Thermal correction to Enthalpy 0.160634 Eh
Thermal correction to Gibbs Free Energy 0.113132 Eh
Sum of electronic and zero-point Energies -552.684057 Eh
Sum of electronic and thermal Energies -552.674162 Eh
Sum of electronic and thermal Enthalpies -552.673218 Eh
Sum of electronic and thermal Free Energies -552.720720 Eh

Spin

S^2

S**2 before annihilation = 3.8376

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9512 -2.2547 -0.0005 2.4471

Quadrupole moment

XX YY ZZ XY XZ YZ
69.0799 -34.0752 -71.5523 -3.3993 -0.0007 -0.0043

JOB |

Energies

Energy Value Units
SCF Done: -552.976018206 Eh

Energy Value Units
HF -552.9760182 Eh

Spin

S^2

S**2 before annihilation = 3.8359

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9307 -2.1763 -0.0004 2.3670

Quadrupole moment

XX YY ZZ XY XZ YZ
70.1674 -33.9632 -71.7247 -3.2922 -0.0006 -0.0041

Report data Creative Commons License
This HTML file Creative Commons License