GENERAL INFO

Title: /Acridine/Acridine-H2/Charge_3 q3_p811_M2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322848
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: -552.871237922 Eh

Spin

S^2

S**2 before annihilation = 0.7828

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2939 1.6468 0.0001 2.8238

Quadrupole moment

XX YY ZZ XY XZ YZ
76.3886 -31.3729 -72.8684 0.4996 -0.0010 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -552.871237922 Eh
Zero-point correction 0.151101 Eh
Thermal correction to Energy 0.161190 Eh
Thermal correction to Enthalpy 0.162134 Eh
Thermal correction to Gibbs Free Energy 0.115186 Eh
Sum of electronic and zero-point Energies -552.720137 Eh
Sum of electronic and thermal Energies -552.710048 Eh
Sum of electronic and thermal Enthalpies -552.709104 Eh
Sum of electronic and thermal Free Energies -552.756052 Eh

Spin

S^2

S**2 before annihilation = 0.7828

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2939 1.6468 0.0001 2.8238

Quadrupole moment

XX YY ZZ XY XZ YZ
76.3886 -31.3729 -72.8684 0.4996 -0.0010 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -553.015272350 Eh

Energy Value Units
HF -553.0152723 Eh

Spin

S^2

S**2 before annihilation = 0.7803

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2343 1.6174 0.0001 2.7583

Quadrupole moment

XX YY ZZ XY XZ YZ
77.2795 -31.4657 -72.9712 0.4529 -0.0009 -0.0004

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