GENERAL INFO

Title: /Acridine/Acridine-H2/Charge_3 q3_p26_M4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322879
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: -552.828989177 Eh

Spin

S^2

S**2 before annihilation = 3.8336

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 4.4840 0.0020 4.4840

Quadrupole moment

XX YY ZZ XY XZ YZ
76.6589 -38.2322 -71.5800 -0.0015 0.0012 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -552.828989177 Eh
Zero-point correction 0.149857 Eh
Thermal correction to Energy 0.160515 Eh
Thermal correction to Enthalpy 0.161459 Eh
Thermal correction to Gibbs Free Energy 0.112442 Eh
Sum of electronic and zero-point Energies -552.679132 Eh
Sum of electronic and thermal Energies -552.668474 Eh
Sum of electronic and thermal Enthalpies -552.667530 Eh
Sum of electronic and thermal Free Energies -552.716548 Eh

Spin

S^2

S**2 before annihilation = 3.8336

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 4.4840 0.0020 4.4840

Quadrupole moment

XX YY ZZ XY XZ YZ
76.6589 -38.2322 -71.5800 -0.0015 0.0012 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -552.971116531 Eh

Energy Value Units
HF -552.9711165 Eh

Spin

S^2

S**2 before annihilation = 3.8309

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 4.4036 0.0019 4.4036

Quadrupole moment

XX YY ZZ XY XZ YZ
77.9023 -38.1216 -71.7132 -0.0015 0.0012 -0.0000

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