GENERAL INFO

Title: /Acridine/Acridine-H2/Charge_3 q3_p89_M2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322573
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 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -552.873395494 Eh

Spin

S^2

S**2 before annihilation = 0.8785

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2316 0.5628 -0.0002 0.6086

Quadrupole moment

XX YY ZZ XY XZ YZ
67.3507 -31.1277 -72.6292 4.4204 0.0003 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -552.873395494 Eh
Zero-point correction 0.150677 Eh
Thermal correction to Energy 0.161276 Eh
Thermal correction to Enthalpy 0.162220 Eh
Thermal correction to Gibbs Free Energy 0.113862 Eh
Sum of electronic and zero-point Energies -552.722718 Eh
Sum of electronic and thermal Energies -552.712120 Eh
Sum of electronic and thermal Enthalpies -552.711176 Eh
Sum of electronic and thermal Free Energies -552.759534 Eh

Spin

S^2

S**2 before annihilation = 0.8785

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2316 0.5628 -0.0002 0.6086

Quadrupole moment

XX YY ZZ XY XZ YZ
67.3506 -31.1277 -72.6292 4.4204 0.0003 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -553.018323426 Eh

Energy Value Units
HF -553.0183234 Eh

Spin

S^2

S**2 before annihilation = 0.8821

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2307 0.5415 -0.0002 0.5886

Quadrupole moment

XX YY ZZ XY XZ YZ
68.2799 -31.0850 -72.7426 4.2767 0.0003 -0.0001

Report data Creative Commons License
This HTML file Creative Commons License