GENERAL INFO

Title: /Acridine/Acridine-H2/Charge_3 q3_p26_M2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322880
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: 3 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -552.870018501 Eh

Spin

S^2

S**2 before annihilation = 0.7751

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 1.2400 0.0001 1.2400

Quadrupole moment

XX YY ZZ XY XZ YZ
86.4138 -36.1285 -74.0788 -0.0000 -0.0009 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -552.870018501 Eh
Zero-point correction 0.149300 Eh
Thermal correction to Energy 0.159556 Eh
Thermal correction to Enthalpy 0.160500 Eh
Thermal correction to Gibbs Free Energy 0.113314 Eh
Sum of electronic and zero-point Energies -552.720719 Eh
Sum of electronic and thermal Energies -552.710463 Eh
Sum of electronic and thermal Enthalpies -552.709519 Eh
Sum of electronic and thermal Free Energies -552.756704 Eh

Spin

S^2

S**2 before annihilation = 0.7751

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.2400 0.0001 1.2400

Quadrupole moment

XX YY ZZ XY XZ YZ
86.4137 -36.1285 -74.0788 0.0000 -0.0009 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -553.017288189 Eh

Energy Value Units
HF -553.0172882 Eh

Spin

S^2

S**2 before annihilation = 0.7753

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 1.1292 0.0001 1.1292

Quadrupole moment

XX YY ZZ XY XZ YZ
86.8525 -35.9869 -74.0616 -0.0000 -0.0009 -0.0003

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