GENERAL INFO

Title: /Acridine/Acridine-H2/Charge_2 q2_p914_M3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322614
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: 2 3

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -553.479915934 Eh

Spin

S^2

S**2 before annihilation = 2.2090

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7920 0.7805 -0.0004 1.1120

Quadrupole moment

XX YY ZZ XY XZ YZ
18.9466 -45.4216 -74.9436 -0.1709 -0.0018 -0.0013

JOB |

Energies

Energy Value Units
SCF Done: -553.479915934 Eh
Zero-point correction 0.153191 Eh
Thermal correction to Energy 0.162614 Eh
Thermal correction to Enthalpy 0.163559 Eh
Thermal correction to Gibbs Free Energy 0.117268 Eh
Sum of electronic and zero-point Energies -553.326725 Eh
Sum of electronic and thermal Energies -553.317301 Eh
Sum of electronic and thermal Enthalpies -553.316357 Eh
Sum of electronic and thermal Free Energies -553.362648 Eh

Spin

S^2

S**2 before annihilation = 2.2090

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7920 0.7805 -0.0004 1.1120

Quadrupole moment

XX YY ZZ XY XZ YZ
18.9466 -45.4216 -74.9436 -0.1709 -0.0018 -0.0013

JOB |

Energies

Energy Value Units
SCF Done: -553.625019211 Eh

Energy Value Units
HF -553.6250192 Eh

Spin

S^2

S**2 before annihilation = 2.2014

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7797 0.7689 -0.0004 1.0951

Quadrupole moment

XX YY ZZ XY XZ YZ
19.5048 -45.8234 -75.6600 -0.1550 -0.0018 -0.0013

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