GENERAL INFO

Title: /Acridine/Acridine-H2/Charge_1 q1_p213_M4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322707
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: 1 4

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -553.930570305 Eh

Spin

S^2

S**2 before annihilation = 3.7780

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1782 2.0665 -0.0001 2.0741

Quadrupole moment

XX YY ZZ XY XZ YZ
-15.8077 -63.2579 -78.5086 0.2142 0.0000 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -553.930570305 Eh
Zero-point correction 0.156254 Eh
Thermal correction to Energy 0.165605 Eh
Thermal correction to Enthalpy 0.166549 Eh
Thermal correction to Gibbs Free Energy 0.120171 Eh
Sum of electronic and zero-point Energies -553.774316 Eh
Sum of electronic and thermal Energies -553.764966 Eh
Sum of electronic and thermal Enthalpies -553.764021 Eh
Sum of electronic and thermal Free Energies -553.810399 Eh

Spin

S^2

S**2 before annihilation = 3.7780

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1782 2.0665 -0.0001 2.0741

Quadrupole moment

XX YY ZZ XY XZ YZ
-15.8077 -63.2579 -78.5086 0.2142 0.0000 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -554.081564232 Eh

Energy Value Units
HF -554.0815642 Eh

Spin

S^2

S**2 before annihilation = 3.7781

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1539 2.0889 -0.0001 2.0945

Quadrupole moment

XX YY ZZ XY XZ YZ
-16.0316 -64.4959 -80.0031 0.2313 0.0000 0.0002

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