GENERAL INFO

Title: /Acridine/Acridine-H2/Charge_3 q3_p814_M4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322576
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: -552.835051473 Eh

Spin

S^2

S**2 before annihilation = 3.8575

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 1.6520 0.0000 1.6520

Quadrupole moment

XX YY ZZ XY XZ YZ
53.7901 -28.3373 -71.5640 0.0000 0.0014 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -552.835051473 Eh
Zero-point correction 0.150818 Eh
Thermal correction to Energy 0.161148 Eh
Thermal correction to Enthalpy 0.162092 Eh
Thermal correction to Gibbs Free Energy 0.113708 Eh
Sum of electronic and zero-point Energies -552.684234 Eh
Sum of electronic and thermal Energies -552.673903 Eh
Sum of electronic and thermal Enthalpies -552.672959 Eh
Sum of electronic and thermal Free Energies -552.721343 Eh

Spin

S^2

S**2 before annihilation = 3.8575

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.6520 0.0000 1.6520

Quadrupole moment

XX YY ZZ XY XZ YZ
53.7902 -28.3373 -71.5640 0.0000 0.0014 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -552.977240119 Eh

Energy Value Units
HF -552.9772401 Eh

Spin

S^2

S**2 before annihilation = 3.8520

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 1.5946 0.0000 1.5946

Quadrupole moment

XX YY ZZ XY XZ YZ
55.0952 -28.2238 -71.7263 0.0000 0.0014 -0.0008

Report data Creative Commons License
This HTML file Creative Commons License