GENERAL INFO

Title: /Acridine/Acridine-H2/Charge_3 q3_p211_M4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322875
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: -552.847127975 Eh

Spin

S^2

S**2 before annihilation = 3.8303

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1016 2.1114 -0.0004 2.3815

Quadrupole moment

XX YY ZZ XY XZ YZ
81.5861 -36.8435 -72.7288 1.2688 0.0009 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -552.847127975 Eh
Zero-point correction 0.148110 Eh
Thermal correction to Energy 0.158990 Eh
Thermal correction to Enthalpy 0.159934 Eh
Thermal correction to Gibbs Free Energy 0.110657 Eh
Sum of electronic and zero-point Energies -552.699018 Eh
Sum of electronic and thermal Energies -552.688138 Eh
Sum of electronic and thermal Enthalpies -552.687194 Eh
Sum of electronic and thermal Free Energies -552.736471 Eh

Spin

S^2

S**2 before annihilation = 3.8303

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1016 2.1114 -0.0004 2.3815

Quadrupole moment

XX YY ZZ XY XZ YZ
81.5861 -36.8435 -72.7288 1.2688 0.0009 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -552.992577664 Eh

Energy Value Units
HF -552.9925777 Eh

Spin

S^2

S**2 before annihilation = 3.8301

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1502 2.0129 -0.0004 2.3183

Quadrupole moment

XX YY ZZ XY XZ YZ
82.1688 -36.5838 -72.7954 1.3277 0.0009 0.0002

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