GENERAL INFO

Title: /Acridine/Acridine-H/Charge_2 q2_p8_M2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323059
Program: Gaussian 16 EM64L-G16RevB.01
Author: Lamsabhi, Al Mokhtar
Formula: C13H8N
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 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -554.175750823 Eh

Spin

S^2

S**2 before annihilation = 0.9064

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0347 1.8357 -0.0001 2.1072

Quadrupole moment

XX YY ZZ XY XZ YZ
16.5131 -42.8123 -75.7900 2.2040 0.0001 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -554.175750823 Eh
Zero-point correction 0.167501 Eh
Thermal correction to Energy 0.177237 Eh
Thermal correction to Enthalpy 0.178181 Eh
Thermal correction to Gibbs Free Energy 0.131764 Eh
Sum of electronic and zero-point Energies -554.008250 Eh
Sum of electronic and thermal Energies -553.998514 Eh
Sum of electronic and thermal Enthalpies -553.997570 Eh
Sum of electronic and thermal Free Energies -554.043987 Eh

Spin

S^2

S**2 before annihilation = 0.9064

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0347 1.8357 -0.0001 2.1072

Quadrupole moment

XX YY ZZ XY XZ YZ
16.5131 -42.8123 -75.7900 2.2040 0.0001 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -554.321391659 Eh

Energy Value Units
HF -554.3213917 Eh

Spin

S^2

S**2 before annihilation = 0.9085

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0151 1.8195 -0.0001 2.0835

Quadrupole moment

XX YY ZZ XY XZ YZ
17.0141 -43.1962 -76.5080 2.2303 0.0001 -0.0001

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