GENERAL INFO

Title: /Acridine/Acridine-H2/Charge_3 q3_p82_M4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322851
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: -552.837221358 Eh

Spin

S^2

S**2 before annihilation = 3.7686

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3459 1.3401 -0.0008 3.6043

Quadrupole moment

XX YY ZZ XY XZ YZ
72.6461 -33.3938 -72.8172 -1.4356 -0.0009 0.0014

JOB |

Energies

Energy Value Units
SCF Done: -552.837221358 Eh
Zero-point correction 0.149455 Eh
Thermal correction to Energy 0.159874 Eh
Thermal correction to Enthalpy 0.160818 Eh
Thermal correction to Gibbs Free Energy 0.112319 Eh
Sum of electronic and zero-point Energies -552.687767 Eh
Sum of electronic and thermal Energies -552.677347 Eh
Sum of electronic and thermal Enthalpies -552.676403 Eh
Sum of electronic and thermal Free Energies -552.724903 Eh

Spin

S^2

S**2 before annihilation = 3.7686

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3459 1.3401 -0.0008 3.6043

Quadrupole moment

XX YY ZZ XY XZ YZ
72.6461 -33.3938 -72.8172 -1.4356 -0.0009 0.0014

JOB |

Energies

Energy Value Units
SCF Done: -552.982135336 Eh

Energy Value Units
HF -552.9821353 Eh

Spin

S^2

S**2 before annihilation = 3.7695

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3856 1.2533 -0.0008 3.6102

Quadrupole moment

XX YY ZZ XY XZ YZ
73.3717 -33.1932 -72.8936 -1.5116 -0.0010 0.0013

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