GENERAL INFO

Title: /Acridine/Acridine/Charge_3 q3_M4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323084
Program: Gaussian 16 EM64L-G16RevB.01
Author: Lamsabhi, Al Mokhtar
Formula: C13H9N
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: -554.216330554 Eh

Spin

S^2

S**2 before annihilation = 3.8008

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.4843 -0.0001 0.4843

Quadrupole moment

XX YY ZZ XY XZ YZ
65.4357 -28.3305 -74.3562 0.0000 -0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -554.216330554 Eh
Zero-point correction 0.175959 Eh
Thermal correction to Energy 0.186476 Eh
Thermal correction to Enthalpy 0.187420 Eh
Thermal correction to Gibbs Free Energy 0.138618 Eh
Sum of electronic and zero-point Energies -554.040371 Eh
Sum of electronic and thermal Energies -554.029854 Eh
Sum of electronic and thermal Enthalpies -554.028910 Eh
Sum of electronic and thermal Free Energies -554.077712 Eh

Spin

S^2

S**2 before annihilation = 3.8008

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.4843 -0.0001 0.4843

Quadrupole moment

XX YY ZZ XY XZ YZ
65.4357 -28.3306 -74.3562 0.0000 -0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -554.359491508 Eh

Energy Value Units
HF -554.3594915 Eh

Spin

S^2

S**2 before annihilation = 3.8003

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.4299 -0.0001 0.4299

Quadrupole moment

XX YY ZZ XY XZ YZ
66.1717 -28.1961 -74.4049 0.0000 -0.0000 0.0000

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