GENERAL INFO

Title: /Acridine/Acridine-H2/Charge_2 q2_p29_M3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322932
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: -552.877774318 Eh

Spin

S^2

S**2 before annihilation = 0.7714

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2816 1.9019 0.0003 1.9226

Quadrupole moment

XX YY ZZ XY XZ YZ
84.7771 -34.8856 -74.0521 5.0384 -0.0011 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -552.877774318 Eh
Zero-point correction 0.149341 Eh
Thermal correction to Energy 0.159579 Eh
Thermal correction to Enthalpy 0.160523 Eh
Thermal correction to Gibbs Free Energy 0.113371 Eh
Sum of electronic and zero-point Energies -552.728433 Eh
Sum of electronic and thermal Energies -552.718195 Eh
Sum of electronic and thermal Enthalpies -552.717251 Eh
Sum of electronic and thermal Free Energies -552.764403 Eh

Spin

S^2

S**2 before annihilation = 0.7714

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2816 1.9019 0.0003 1.9226

Quadrupole moment

XX YY ZZ XY XZ YZ
84.7771 -34.8856 -74.0521 5.0384 -0.0011 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -553.024879554 Eh

Energy Value Units
HF -553.0248796 Eh

Spin

S^2

S**2 before annihilation = 0.7716

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2752 1.8524 0.0003 1.8728

Quadrupole moment

XX YY ZZ XY XZ YZ
85.2398 -34.7715 -74.0404 5.1471 -0.0011 -0.0006

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