GENERAL INFO

Title: /Acridine/Acridine-H2/Charge_3 q3_p214_M2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322609
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: -552.882944845 Eh

Spin

S^2

S**2 before annihilation = 0.8133

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5698 2.2932 0.0002 2.7790

Quadrupole moment

XX YY ZZ XY XZ YZ
73.5434 -31.7520 -72.7446 2.2456 0.0003 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -552.882944845 Eh
Zero-point correction 0.151389 Eh
Thermal correction to Energy 0.161453 Eh
Thermal correction to Enthalpy 0.162397 Eh
Thermal correction to Gibbs Free Energy 0.115515 Eh
Sum of electronic and zero-point Energies -552.731556 Eh
Sum of electronic and thermal Energies -552.721492 Eh
Sum of electronic and thermal Enthalpies -552.720548 Eh
Sum of electronic and thermal Free Energies -552.767430 Eh

Spin

S^2

S**2 before annihilation = 0.8133

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5698 2.2932 0.0002 2.7790

Quadrupole moment

XX YY ZZ XY XZ YZ
73.5434 -31.7520 -72.7446 2.2456 0.0003 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -553.027300538 Eh

Energy Value Units
HF -553.0273005 Eh

Spin

S^2

S**2 before annihilation = 0.8140

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5570 2.2402 0.0002 2.7281

Quadrupole moment

XX YY ZZ XY XZ YZ
74.5086 -31.6958 -72.8384 2.2214 0.0003 0.0005

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