GENERAL INFO

Title: /Acridine/Acridine-H2/Charge_1 q1_p114_M2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322698
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 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -553.965547454 Eh

Spin

S^2

S**2 before annihilation = 0.7683

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0523 2.0518 -0.0001 2.9020

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.0926 -56.1303 -78.2700 -0.3866 0.0003 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -553.965547454 Eh
Zero-point correction 0.156455 Eh
Thermal correction to Energy 0.165986 Eh
Thermal correction to Enthalpy 0.166930 Eh
Thermal correction to Gibbs Free Energy 0.121030 Eh
Sum of electronic and zero-point Energies -553.809092 Eh
Sum of electronic and thermal Energies -553.799562 Eh
Sum of electronic and thermal Enthalpies -553.798618 Eh
Sum of electronic and thermal Free Energies -553.844517 Eh

Spin

S^2

S**2 before annihilation = 0.7683

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0523 2.0518 -0.0001 2.9020

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.0925 -56.1303 -78.2700 -0.3866 0.0003 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -554.119811219 Eh

Energy Value Units
HF -554.1198112 Eh

Spin

S^2

S**2 before annihilation = 0.7681

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1902 2.0866 -0.0001 3.0250

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.4100 -56.9804 -79.8129 -0.4314 0.0003 -0.0002

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