GENERAL INFO

Title: /Acridine/Acridine-H2/Charge_0 q0_p16_M1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323015
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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -554.135087422 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8611 3.5398 0.0001 3.6430

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6723 -74.9986 -82.2911 -1.1903 0.0003 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -554.135087422 Eh
Zero-point correction 0.153384 Eh
Thermal correction to Energy 0.163220 Eh
Thermal correction to Enthalpy 0.164164 Eh
Thermal correction to Gibbs Free Energy 0.118159 Eh
Sum of electronic and zero-point Energies -553.981703 Eh
Sum of electronic and thermal Energies -553.971868 Eh
Sum of electronic and thermal Enthalpies -553.970924 Eh
Sum of electronic and thermal Free Energies -554.016928 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8610 3.5398 0.0001 3.6430

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6723 -74.9986 -82.2911 -1.1903 0.0003 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -554.299176013 Eh

Energy Value Units
HF -554.299176 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0519 3.8371 0.0001 3.9787

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6942 -77.4831 -85.0881 -1.4436 0.0003 0.0006

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