GENERAL INFO

Title: /Acridine/Acridine-H2/Charge_3 q3_p114_M4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322584
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: -552.843592605 Eh

Spin

S^2

S**2 before annihilation = 3.7845

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5161 1.7631 -0.0021 1.8371

Quadrupole moment

XX YY ZZ XY XZ YZ
62.2270 -28.1831 -72.7017 2.1540 -0.0146 -0.0435

JOB |

Energies

Energy Value Units
SCF Done: -552.843592605 Eh
Zero-point correction 0.148048 Eh
Thermal correction to Energy 0.158476 Eh
Thermal correction to Enthalpy 0.159421 Eh
Thermal correction to Gibbs Free Energy 0.110919 Eh
Sum of electronic and zero-point Energies -552.695545 Eh
Sum of electronic and thermal Energies -552.685116 Eh
Sum of electronic and thermal Enthalpies -552.684172 Eh
Sum of electronic and thermal Free Energies -552.732673 Eh

Spin

S^2

S**2 before annihilation = 3.7845

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5161 1.7631 -0.0021 1.8371

Quadrupole moment

XX YY ZZ XY XZ YZ
62.2270 -28.1831 -72.7017 2.1540 -0.0146 -0.0435

JOB |

Energies

Energy Value Units
SCF Done: -552.988568427 Eh

Energy Value Units
HF -552.9885684 Eh

Spin

S^2

S**2 before annihilation = 3.7851

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6551 1.7043 -0.0017 1.8258

Quadrupole moment

XX YY ZZ XY XZ YZ
63.2675 -28.1270 -72.8168 2.1286 -0.0142 -0.0422

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