GENERAL INFO

Title: /Acridine/Acridine-H2/Charge_2 q2_p111_M1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322912
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: -553.479746749 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2636 -1.5783 0.1261 4.5481

Quadrupole moment

XX YY ZZ XY XZ YZ
26.4158 -44.4197 -76.9600 -0.5318 -0.2123 1.6016

JOB |

Energies

Energy Value Units
SCF Done: -553.479746749 Eh
Zero-point correction 0.151680 Eh
Thermal correction to Energy 0.161943 Eh
Thermal correction to Enthalpy 0.162887 Eh
Thermal correction to Gibbs Free Energy 0.116372 Eh
Sum of electronic and zero-point Energies -553.328067 Eh
Sum of electronic and thermal Energies -553.317804 Eh
Sum of electronic and thermal Enthalpies -553.316860 Eh
Sum of electronic and thermal Free Energies -553.363375 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2636 -1.5783 0.1261 4.5481

Quadrupole moment

XX YY ZZ XY XZ YZ
26.4158 -44.4197 -76.9600 -0.5318 -0.2123 1.6016

JOB |

Energies

Energy Value Units
SCF Done: -553.630536263 Eh

Energy Value Units
HF -553.6305363 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2814 -1.5606 0.1410 4.5592

Quadrupole moment

XX YY ZZ XY XZ YZ
26.4530 -44.8505 -77.4989 -0.5136 -0.1244 1.5575

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