GENERAL INFO

Title: /Acridine/Acridine-H2/Charge_2 q2_p814_M3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322903
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: -553.476262839 Eh

Spin

S^2

S**2 before annihilation = 2.0190

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 1.3710 -0.0002 1.3710

Quadrupole moment

XX YY ZZ XY XZ YZ
9.3122 -41.3367 -74.9605 0.0001 0.0004 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -553.476262839 Eh
Zero-point correction 0.152680 Eh
Thermal correction to Energy 0.162941 Eh
Thermal correction to Enthalpy 0.163885 Eh
Thermal correction to Gibbs Free Energy 0.116073 Eh
Sum of electronic and zero-point Energies -553.323583 Eh
Sum of electronic and thermal Energies -553.313322 Eh
Sum of electronic and thermal Enthalpies -553.312378 Eh
Sum of electronic and thermal Free Energies -553.360190 Eh

Spin

S^2

S**2 before annihilation = 2.0190

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 1.3710 -0.0002 1.3710

Quadrupole moment

XX YY ZZ XY XZ YZ
9.3122 -41.3367 -74.9605 0.0001 0.0004 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -553.621704097 Eh

Energy Value Units
HF -553.6217041 Eh

Spin

S^2

S**2 before annihilation = 2.0177

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 1.3528 -0.0002 1.3528

Quadrupole moment

XX YY ZZ XY XZ YZ
9.8555 -41.6759 -75.6835 0.0001 0.0004 -0.0007

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