GENERAL INFO

Title: /Acridine/Acridine-H2/Charge_2 q2_p811_M1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322623
Program: Gaussian 16 EM64L-G16RevB.01
Author: Lamsabhi, Al Mokhtar
Formula: C13H7N
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -553.475073627 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1075 1.8495 -0.1040 4.5058

Quadrupole moment

XX YY ZZ XY XZ YZ
26.3941 -43.9991 -76.8993 -0.0239 0.1409 -1.2461

JOB |

Energies

Energy Value Units
SCF Done: -553.475073627 Eh
Zero-point correction 0.151631 Eh
Thermal correction to Energy 0.161949 Eh
Thermal correction to Enthalpy 0.162893 Eh
Thermal correction to Gibbs Free Energy 0.116248 Eh
Sum of electronic and zero-point Energies -553.323442 Eh
Sum of electronic and thermal Energies -553.313125 Eh
Sum of electronic and thermal Enthalpies -553.312181 Eh
Sum of electronic and thermal Free Energies -553.358825 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1075 1.8495 -0.1040 4.5059

Quadrupole moment

XX YY ZZ XY XZ YZ
26.3941 -43.9991 -76.8993 -0.0239 0.1409 -1.2461

JOB |

Energies

Energy Value Units
SCF Done: -553.625421937 Eh

Energy Value Units
HF -553.6254219 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1325 1.8555 -0.1170 4.5315

Quadrupole moment

XX YY ZZ XY XZ YZ
26.4544 -44.4401 -77.4488 -0.0801 0.2114 -1.2334

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