GENERAL INFO

Title: /Acridine/Acridine-H2/Charge_2 q2_p82_M1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322902
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: -553.489350810 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3276 1.6900 -0.0009 2.1491

Quadrupole moment

XX YY ZZ XY XZ YZ
34.8407 -44.5678 -77.5322 -5.0099 -0.0172 -0.0452

JOB |

Energies

Energy Value Units
SCF Done: -553.489350810 Eh
Zero-point correction 0.150521 Eh
Thermal correction to Energy 0.160340 Eh
Thermal correction to Enthalpy 0.161284 Eh
Thermal correction to Gibbs Free Energy 0.115560 Eh
Sum of electronic and zero-point Energies -553.338829 Eh
Sum of electronic and thermal Energies -553.329011 Eh
Sum of electronic and thermal Enthalpies -553.328067 Eh
Sum of electronic and thermal Free Energies -553.373790 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3276 1.6901 -0.0009 2.1492

Quadrupole moment

XX YY ZZ XY XZ YZ
34.8406 -44.5678 -77.5322 -5.0099 -0.0172 -0.0452

JOB |

Energies

Energy Value Units
SCF Done: -553.640044101 Eh

Energy Value Units
HF -553.6400441 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3080 1.6570 -0.0017 2.1111

Quadrupole moment

XX YY ZZ XY XZ YZ
34.8138 -45.0063 -78.0903 -5.0713 -0.0141 -0.0443

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