GENERAL INFO

Title: /Acridine/Acridine-H2/Charge_3 q3_p113_M2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322863
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: -552.889162701 Eh

Spin

S^2

S**2 before annihilation = 0.7977

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3618 -2.4038 -0.0002 2.7627

Quadrupole moment

XX YY ZZ XY XZ YZ
73.3827 -32.3625 -72.7323 -0.8917 -0.0008 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -552.889162701 Eh
Zero-point correction 0.151437 Eh
Thermal correction to Energy 0.161506 Eh
Thermal correction to Enthalpy 0.162450 Eh
Thermal correction to Gibbs Free Energy 0.115539 Eh
Sum of electronic and zero-point Energies -552.737726 Eh
Sum of electronic and thermal Energies -552.727657 Eh
Sum of electronic and thermal Enthalpies -552.726712 Eh
Sum of electronic and thermal Free Energies -552.773624 Eh

Spin

S^2

S**2 before annihilation = 0.7977

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3618 -2.4038 -0.0002 2.7627

Quadrupole moment

XX YY ZZ XY XZ YZ
73.3827 -32.3625 -72.7323 -0.8917 -0.0008 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -553.033533672 Eh

Energy Value Units
HF -553.0335337 Eh

Spin

S^2

S**2 before annihilation = 0.7958

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3403 -2.3773 -0.0002 2.7291

Quadrupole moment

XX YY ZZ XY XZ YZ
74.3779 -32.3105 -72.8282 -0.8458 -0.0008 -0.0003

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