GENERAL INFO

Title: /Acridine/Acridine-H2/Charge_3 q3_p28_M2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322607
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: -552.880188944 Eh

Spin

S^2

S**2 before annihilation = 0.7698

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4499 1.9580 -0.0009 2.0090

Quadrupole moment

XX YY ZZ XY XZ YZ
80.5002 -31.4467 -74.1272 2.8778 -0.0038 -0.0036

JOB |

Energies

Energy Value Units
SCF Done: -552.880188944 Eh
Zero-point correction 0.149189 Eh
Thermal correction to Energy 0.159385 Eh
Thermal correction to Enthalpy 0.160329 Eh
Thermal correction to Gibbs Free Energy 0.113358 Eh
Sum of electronic and zero-point Energies -552.731000 Eh
Sum of electronic and thermal Energies -552.720804 Eh
Sum of electronic and thermal Enthalpies -552.719860 Eh
Sum of electronic and thermal Free Energies -552.766831 Eh

Spin

S^2

S**2 before annihilation = 0.7698

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4498 1.9580 -0.0009 2.0090

Quadrupole moment

XX YY ZZ XY XZ YZ
80.5001 -31.4467 -74.1272 2.8778 -0.0038 -0.0036

JOB |

Energies

Energy Value Units
SCF Done: -553.027126829 Eh

Energy Value Units
HF -553.0271268 Eh

Spin

S^2

S**2 before annihilation = 0.7701

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4339 1.8892 -0.0009 1.9384

Quadrupole moment

XX YY ZZ XY XZ YZ
81.0537 -31.4388 -74.1296 2.9861 -0.0039 -0.0034

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