GENERAL INFO

Title: /Acridine/Acridine-H2/Charge_3 q3_p114_M2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322585
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: -552.870386954 Eh

Spin

S^2

S**2 before annihilation = 0.8215

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1138 2.1774 0.0715 2.1815

Quadrupole moment

XX YY ZZ XY XZ YZ
56.2868 -27.5506 -71.8286 0.2001 0.3232 -1.6784

JOB |

Energies

Energy Value Units
SCF Done: -552.870386954 Eh
Zero-point correction 0.151081 Eh
Thermal correction to Energy 0.161522 Eh
Thermal correction to Enthalpy 0.162466 Eh
Thermal correction to Gibbs Free Energy 0.114772 Eh
Sum of electronic and zero-point Energies -552.719306 Eh
Sum of electronic and thermal Energies -552.708865 Eh
Sum of electronic and thermal Enthalpies -552.707921 Eh
Sum of electronic and thermal Free Energies -552.755614 Eh

Spin

S^2

S**2 before annihilation = 0.8215

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1138 2.1774 0.0715 2.1815

Quadrupole moment

XX YY ZZ XY XZ YZ
56.2867 -27.5506 -71.8286 0.2001 0.3232 -1.6784

JOB |

Energies

Energy Value Units
SCF Done: -553.015449183 Eh

Energy Value Units
HF -553.0154492 Eh

Spin

S^2

S**2 before annihilation = 0.8214

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1088 2.1386 0.0596 2.1422

Quadrupole moment

XX YY ZZ XY XZ YZ
57.2883 -27.5647 -71.9213 0.2268 0.3311 -1.5997

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