GENERAL INFO

Title: /Acridine/Acridine-H2/Charge_2 q2_p214_M3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322938
Program: Gaussian 16 EM64L-G16RevB.01
Author: Lamsabhi, Al Mokhtar
Formula: C13H7N
Calculation type: Geometry optimization Minimum
Method(s): UB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 2 3

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -553.500122578 Eh

Spin

S^2

S**2 before annihilation = 2.0362

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4974 1.9851 0.0002 3.1902

Quadrupole moment

XX YY ZZ XY XZ YZ
30.0749 -45.8395 -76.1065 2.0269 -0.0001 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -553.500122578 Eh
Zero-point correction 0.153082 Eh
Thermal correction to Energy 0.162936 Eh
Thermal correction to Enthalpy 0.163880 Eh
Thermal correction to Gibbs Free Energy 0.117047 Eh
Sum of electronic and zero-point Energies -553.347040 Eh
Sum of electronic and thermal Energies -553.337187 Eh
Sum of electronic and thermal Enthalpies -553.336243 Eh
Sum of electronic and thermal Free Energies -553.383076 Eh

Spin

S^2

S**2 before annihilation = 2.0362

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4974 1.9851 0.0002 3.1902

Quadrupole moment

XX YY ZZ XY XZ YZ
30.0749 -45.8395 -76.1065 2.0268 -0.0001 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -553.647555422 Eh

Energy Value Units
HF -553.6475554 Eh

Spin

S^2

S**2 before annihilation = 2.0359

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4988 1.9695 0.0002 3.1816

Quadrupole moment

XX YY ZZ XY XZ YZ
30.4557 -46.1650 -76.7391 2.0398 -0.0001 0.0006

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