GENERAL INFO

Title: /Acridine/Acridine-H2/Charge_3 q3_p17_M4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322871
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: -552.830634450 Eh

Spin

S^2

S**2 before annihilation = 3.8317

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 3.0988 0.0002 3.0988

Quadrupole moment

XX YY ZZ XY XZ YZ
56.1605 -30.2238 -71.5854 0.0000 0.0001 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -552.830634450 Eh
Zero-point correction 0.150284 Eh
Thermal correction to Energy 0.160604 Eh
Thermal correction to Enthalpy 0.161549 Eh
Thermal correction to Gibbs Free Energy 0.113291 Eh
Sum of electronic and zero-point Energies -552.680351 Eh
Sum of electronic and thermal Energies -552.670030 Eh
Sum of electronic and thermal Enthalpies -552.669086 Eh
Sum of electronic and thermal Free Energies -552.717344 Eh

Spin

S^2

S**2 before annihilation = 3.8317

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 3.0988 0.0002 3.0988

Quadrupole moment

XX YY ZZ XY XZ YZ
56.1605 -30.2238 -71.5854 0.0000 0.0001 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -552.972617299 Eh

Energy Value Units
HF -552.9726173 Eh

Spin

S^2

S**2 before annihilation = 3.8254

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 3.0858 0.0001 3.0858

Quadrupole moment

XX YY ZZ XY XZ YZ
57.4913 -30.1257 -71.7394 0.0000 0.0001 0.0000

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