GENERAL INFO

Title: /Acridine/Acridine-H2/Charge_3 q3_p211_M2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322876
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: -552.866551394 Eh

Spin

S^2

S**2 before annihilation = 0.8752

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9018 1.5349 -0.0001 1.7802

Quadrupole moment

XX YY ZZ XY XZ YZ
79.4923 -35.5122 -72.7807 2.1344 0.0001 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -552.866551394 Eh
Zero-point correction 0.150284 Eh
Thermal correction to Energy 0.160583 Eh
Thermal correction to Enthalpy 0.161528 Eh
Thermal correction to Gibbs Free Energy 0.114105 Eh
Sum of electronic and zero-point Energies -552.716267 Eh
Sum of electronic and thermal Energies -552.705968 Eh
Sum of electronic and thermal Enthalpies -552.705024 Eh
Sum of electronic and thermal Free Energies -552.752446 Eh

Spin

S^2

S**2 before annihilation = 0.8752

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9018 1.5349 -0.0001 1.7802

Quadrupole moment

XX YY ZZ XY XZ YZ
79.4923 -35.5122 -72.7807 2.1344 0.0001 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -553.011248216 Eh

Energy Value Units
HF -553.0112482 Eh

Spin

S^2

S**2 before annihilation = 0.8720

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8787 1.4543 -0.0001 1.6991

Quadrupole moment

XX YY ZZ XY XZ YZ
80.2856 -35.3914 -72.8404 2.2442 0.0001 0.0000

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