GENERAL INFO

Title: /Acridine/Acridine-H2/Charge_0 q3_p113_M1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323022
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: 0 3

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -554.202020906 Eh

Spin

S^2

S**2 before annihilation = 2.0337

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1481 -1.6164 0.0001 1.9827

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5184 -74.4874 -82.2759 -0.8847 0.0002 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -554.202020906 Eh
Zero-point correction 0.156198 Eh
Thermal correction to Energy 0.165508 Eh
Thermal correction to Enthalpy 0.166452 Eh
Thermal correction to Gibbs Free Energy 0.120505 Eh
Sum of electronic and zero-point Energies -554.045823 Eh
Sum of electronic and thermal Energies -554.036513 Eh
Sum of electronic and thermal Enthalpies -554.035569 Eh
Sum of electronic and thermal Free Energies -554.081516 Eh

Spin

S^2

S**2 before annihilation = 2.0337

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1481 -1.6164 0.0001 1.9827

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5184 -74.4874 -82.2759 -0.8847 0.0002 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -554.363629233 Eh

Energy Value Units
HF -554.3636292 Eh

Spin

S^2

S**2 before annihilation = 2.0309

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2690 -1.6414 0.0001 2.0747

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8780 -76.7909 -84.9514 -0.9627 0.0002 -0.0002

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