GENERAL INFO

Title: /Acridine/Acridine-H2/Charge_2 q2_p89_M1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322633
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: -553.513460339 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2936 0.2825 -0.0000 1.3241

Quadrupole moment

XX YY ZZ XY XZ YZ
20.8541 -46.4534 -74.7347 6.7155 -0.0000 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -553.513460339 Eh
Zero-point correction 0.155756 Eh
Thermal correction to Energy 0.165439 Eh
Thermal correction to Enthalpy 0.166383 Eh
Thermal correction to Gibbs Free Energy 0.120775 Eh
Sum of electronic and zero-point Energies -553.357705 Eh
Sum of electronic and thermal Energies -553.348022 Eh
Sum of electronic and thermal Enthalpies -553.347078 Eh
Sum of electronic and thermal Free Energies -553.392686 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2936 0.2825 -0.0000 1.3241

Quadrupole moment

XX YY ZZ XY XZ YZ
20.8541 -46.4534 -74.7347 6.7155 -0.0000 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -553.661442016 Eh

Energy Value Units
HF -553.661442 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3322 0.2386 -0.0000 1.3534

Quadrupole moment

XX YY ZZ XY XZ YZ
21.3447 -46.9741 -75.5089 6.8500 -0.0000 0.0001

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