GENERAL INFO

Title: /Acridine/Acridine-H/Charge_3 q3_p9_M3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323046
Program: Gaussian 16 EM64L-G16RevB.01
Author: Lamsabhi, Al Mokhtar
Formula: C13H8N
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 3

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -553.539290015 Eh

Spin

S^2

S**2 before annihilation = 2.1147

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4493 1.6369 -0.0002 1.6975

Quadrupole moment

XX YY ZZ XY XZ YZ
73.6471 -34.1506 -72.3945 2.4679 -0.0003 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -553.539290015 Eh
Zero-point correction 0.163807 Eh
Thermal correction to Energy 0.174229 Eh
Thermal correction to Enthalpy 0.175173 Eh
Thermal correction to Gibbs Free Energy 0.126893 Eh
Sum of electronic and zero-point Energies -553.375483 Eh
Sum of electronic and thermal Energies -553.365061 Eh
Sum of electronic and thermal Enthalpies -553.364117 Eh
Sum of electronic and thermal Free Energies -553.412397 Eh

Spin

S^2

S**2 before annihilation = 2.1147

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4493 1.6369 -0.0002 1.6975

Quadrupole moment

XX YY ZZ XY XZ YZ
73.6471 -34.1506 -72.3945 2.4679 -0.0003 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -553.681423955 Eh

Energy Value Units
HF -553.681424 Eh

Spin

S^2

S**2 before annihilation = 2.1120

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4397 1.5870 -0.0002 1.6468

Quadrupole moment

XX YY ZZ XY XZ YZ
74.6624 -34.1159 -72.5572 2.4348 -0.0003 -0.0000

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