GENERAL INFO

Title: /Acridine/Acridine-H2/Charge_2 q2_p92_M3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322889
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: -553.489085919 Eh

Spin

S^2

S**2 before annihilation = 2.0238

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5163 3.3089 0.0001 3.6398

Quadrupole moment

XX YY ZZ XY XZ YZ
33.1338 -48.5792 -76.1571 -0.5717 -0.0001 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -553.489085919 Eh
Zero-point correction 0.153283 Eh
Thermal correction to Energy 0.163100 Eh
Thermal correction to Enthalpy 0.164044 Eh
Thermal correction to Gibbs Free Energy 0.117159 Eh
Sum of electronic and zero-point Energies -553.335803 Eh
Sum of electronic and thermal Energies -553.325986 Eh
Sum of electronic and thermal Enthalpies -553.325042 Eh
Sum of electronic and thermal Free Energies -553.371927 Eh

Spin

S^2

S**2 before annihilation = 2.0238

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5164 3.3089 0.0001 3.6398

Quadrupole moment

XX YY ZZ XY XZ YZ
33.1339 -48.5792 -76.1571 -0.5717 -0.0001 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -553.636663072 Eh

Energy Value Units
HF -553.6366631 Eh

Spin

S^2

S**2 before annihilation = 2.0237

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5060 3.3131 0.0001 3.6393

Quadrupole moment

XX YY ZZ XY XZ YZ
33.4231 -48.9698 -76.7685 -0.6036 -0.0001 0.0000

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