GENERAL INFO

Title: /Acridine/Acridine-H2/Charge_2 q2_p114_M1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322647
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: -553.511385030 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3975 2.2096 -0.0000 3.2604

Quadrupole moment

XX YY ZZ XY XZ YZ
6.7895 -40.8661 -74.7113 -0.4509 0.0006 0.0014

JOB |

Energies

Energy Value Units
SCF Done: -553.511385030 Eh
Zero-point correction 0.155286 Eh
Thermal correction to Energy 0.165215 Eh
Thermal correction to Enthalpy 0.166159 Eh
Thermal correction to Gibbs Free Energy 0.120124 Eh
Sum of electronic and zero-point Energies -553.356099 Eh
Sum of electronic and thermal Energies -553.346171 Eh
Sum of electronic and thermal Enthalpies -553.345226 Eh
Sum of electronic and thermal Free Energies -553.391261 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3976 2.2096 -0.0000 3.2604

Quadrupole moment

XX YY ZZ XY XZ YZ
6.7895 -40.8661 -74.7113 -0.4509 0.0006 0.0014

JOB |

Energies

Energy Value Units
SCF Done: -553.659920137 Eh

Energy Value Units
HF -553.6599201 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4248 2.1974 -0.0001 3.2724

Quadrupole moment

XX YY ZZ XY XZ YZ
7.0752 -41.1985 -75.4799 -0.4531 0.0005 0.0014

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