GENERAL INFO

Title: /Acridine/Acridine-H2/Charge_2 q2_p27_M1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322658
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: -553.492350419 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1007 0.7269 -0.0011 1.3190

Quadrupole moment

XX YY ZZ XY XZ YZ
34.4893 -45.0496 -77.5181 2.9043 0.0007 0.0010

JOB |

Energies

Energy Value Units
SCF Done: -553.492350419 Eh
Zero-point correction 0.150562 Eh
Thermal correction to Energy 0.160360 Eh
Thermal correction to Enthalpy 0.161304 Eh
Thermal correction to Gibbs Free Energy 0.115623 Eh
Sum of electronic and zero-point Energies -553.341788 Eh
Sum of electronic and thermal Energies -553.331991 Eh
Sum of electronic and thermal Enthalpies -553.331047 Eh
Sum of electronic and thermal Free Energies -553.376728 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1007 0.7269 -0.0011 1.3190

Quadrupole moment

XX YY ZZ XY XZ YZ
34.4894 -45.0496 -77.5181 2.9043 0.0007 0.0010

JOB |

Energies

Energy Value Units
SCF Done: -553.643047627 Eh

Energy Value Units
HF -553.6430476 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0874 0.6928 -0.0011 1.2894

Quadrupole moment

XX YY ZZ XY XZ YZ
34.4566 -45.4959 -78.0742 2.9462 0.0009 0.0010

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