GENERAL INFO

Title: /Acridine/Acridine-H2/Charge_3 q3_p28_M4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322606
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: -552.837220942 Eh

Spin

S^2

S**2 before annihilation = 3.7686

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3437 1.3401 -0.0028 3.6023

Quadrupole moment

XX YY ZZ XY XZ YZ
72.6415 -33.3952 -72.8168 1.4330 0.0014 0.0064

JOB |

Energies

Energy Value Units
SCF Done: -552.837220942 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 0.112318 Eh
Sum of electronic and zero-point Energies -552.687766 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
-3.3437 1.3401 -0.0028 3.6023

Quadrupole moment

XX YY ZZ XY XZ YZ
72.6415 -33.3952 -72.8168 1.4330 0.0014 0.0064

JOB |

Energies

Energy Value Units
SCF Done: -552.982137792 Eh

Energy Value Units
HF -552.9821378 Eh

Spin

S^2

S**2 before annihilation = 3.7695

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3834 1.2533 -0.0027 3.6080

Quadrupole moment

XX YY ZZ XY XZ YZ
73.3670 -33.1944 -72.8931 1.5092 0.0020 0.0061

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