GENERAL INFO

Title: /Acridine/Acridine-H2/Charge_2 q2_p91_M1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322896
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: -553.500369984 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2906 -2.0592 -0.0407 2.4306

Quadrupole moment

XX YY ZZ XY XZ YZ
32.9691 -44.2304 -77.3339 -3.6849 -0.3509 -0.9639

JOB |

Energies

Energy Value Units
SCF Done: -553.500369984 Eh
Zero-point correction 0.151332 Eh
Thermal correction to Energy 0.161564 Eh
Thermal correction to Enthalpy 0.162509 Eh
Thermal correction to Gibbs Free Energy 0.116070 Eh
Sum of electronic and zero-point Energies -553.349038 Eh
Sum of electronic and thermal Energies -553.338806 Eh
Sum of electronic and thermal Enthalpies -553.337861 Eh
Sum of electronic and thermal Free Energies -553.384300 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2906 -2.0592 -0.0407 2.4306

Quadrupole moment

XX YY ZZ XY XZ YZ
32.9691 -44.2304 -77.3339 -3.6849 -0.3509 -0.9639

JOB |

Energies

Energy Value Units
SCF Done: -553.650858131 Eh

Energy Value Units
HF -553.6508581 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2794 -2.0532 -0.0522 2.4198

Quadrupole moment

XX YY ZZ XY XZ YZ
32.9812 -44.7026 -77.8996 -3.7267 -0.2899 -0.9390

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