GENERAL INFO

Title: /Acridine/Acridine-H2/Charge_3 q3_p91_M2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322569
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: -552.890700653 Eh

Spin

S^2

S**2 before annihilation = 0.7686

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8670 -2.0092 0.0000 2.1883

Quadrupole moment

XX YY ZZ XY XZ YZ
78.7574 -31.0461 -74.0761 -2.1624 0.0001 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -552.890700653 Eh
Zero-point correction 0.149186 Eh
Thermal correction to Energy 0.159342 Eh
Thermal correction to Enthalpy 0.160286 Eh
Thermal correction to Gibbs Free Energy 0.113399 Eh
Sum of electronic and zero-point Energies -552.741514 Eh
Sum of electronic and thermal Energies -552.731359 Eh
Sum of electronic and thermal Enthalpies -552.730415 Eh
Sum of electronic and thermal Free Energies -552.777302 Eh

Spin

S^2

S**2 before annihilation = 0.7686

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8670 -2.0092 0.0000 2.1883

Quadrupole moment

XX YY ZZ XY XZ YZ
78.7574 -31.0461 -74.0761 -2.1624 0.0001 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -553.037509333 Eh

Energy Value Units
HF -553.0375093 Eh

Spin

S^2

S**2 before annihilation = 0.7688

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8493 -1.9913 0.0000 2.1649

Quadrupole moment

XX YY ZZ XY XZ YZ
79.3349 -31.0543 -74.0813 -2.2795 0.0001 0.0000

Report data Creative Commons License
This HTML file Creative Commons License