GENERAL INFO

Title: /Acridine/Acridine-H2/Charge_3 q3_p18_M4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322869
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: -552.832149116 Eh

Spin

S^2

S**2 before annihilation = 3.8407

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2577 2.6555 -0.0007 2.6680

Quadrupole moment

XX YY ZZ XY XZ YZ
56.1141 -29.9551 -71.5630 -6.3976 0.0018 0.0039

JOB |

Energies

Energy Value Units
SCF Done: -552.832149116 Eh
Zero-point correction 0.149701 Eh
Thermal correction to Energy 0.159602 Eh
Thermal correction to Enthalpy 0.160546 Eh
Thermal correction to Gibbs Free Energy 0.113088 Eh
Sum of electronic and zero-point Energies -552.682449 Eh
Sum of electronic and thermal Energies -552.672547 Eh
Sum of electronic and thermal Enthalpies -552.671603 Eh
Sum of electronic and thermal Free Energies -552.719061 Eh

Spin

S^2

S**2 before annihilation = 3.8407

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2577 2.6555 -0.0007 2.6680

Quadrupole moment

XX YY ZZ XY XZ YZ
56.1141 -29.9551 -71.5630 -6.3976 0.0018 0.0039

JOB |

Energies

Energy Value Units
SCF Done: -552.974619562 Eh

Energy Value Units
HF -552.9746196 Eh

Spin

S^2

S**2 before annihilation = 3.8387

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2557 2.5822 -0.0007 2.5948

Quadrupole moment

XX YY ZZ XY XZ YZ
57.3683 -29.8078 -71.7304 -6.2390 0.0016 0.0037

Report data Creative Commons License
This HTML file Creative Commons License