GENERAL INFO

Title: /Acridine/Acridine-H/Charge_3 q3_p8_M1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323049
Program: Gaussian 16 EM64L-G16RevB.01
Author: Lamsabhi, Al Mokhtar
Formula: C13H8N
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: 3 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -553.572359811 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2771 2.5145 0.0001 3.3924

Quadrupole moment

XX YY ZZ XY XZ YZ
71.8574 -28.1276 -73.7284 0.6388 0.0006 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -553.572359811 Eh
Zero-point correction 0.164284 Eh
Thermal correction to Energy 0.174378 Eh
Thermal correction to Enthalpy 0.175322 Eh
Thermal correction to Gibbs Free Energy 0.129043 Eh
Sum of electronic and zero-point Energies -553.408075 Eh
Sum of electronic and thermal Energies -553.397982 Eh
Sum of electronic and thermal Enthalpies -553.397038 Eh
Sum of electronic and thermal Free Energies -553.443317 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2772 2.5145 0.0001 3.3924

Quadrupole moment

XX YY ZZ XY XZ YZ
71.8574 -28.1276 -73.7284 0.6388 0.0006 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -553.716955432 Eh

Energy Value Units
HF -553.7169554 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2183 2.4865 0.0001 3.3322

Quadrupole moment

XX YY ZZ XY XZ YZ
72.7248 -28.2402 -73.8251 0.5921 0.0006 0.0000

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