GENERAL INFO

Title: /Acridine/Acridine-H2/Charge_3 q3_p111_M2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322589
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: -552.873558799 Eh

Spin

S^2

S**2 before annihilation = 0.7807

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2457 -1.2130 0.0000 2.5524

Quadrupole moment

XX YY ZZ XY XZ YZ
76.6213 -31.9992 -72.8631 0.5838 0.0001 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -552.873558799 Eh
Zero-point correction 0.151036 Eh
Thermal correction to Energy 0.161112 Eh
Thermal correction to Enthalpy 0.162057 Eh
Thermal correction to Gibbs Free Energy 0.115142 Eh
Sum of electronic and zero-point Energies -552.722523 Eh
Sum of electronic and thermal Energies -552.712446 Eh
Sum of electronic and thermal Enthalpies -552.711502 Eh
Sum of electronic and thermal Free Energies -552.758417 Eh

Spin

S^2

S**2 before annihilation = 0.7807

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2457 -1.2130 0.0000 2.5524

Quadrupole moment

XX YY ZZ XY XZ YZ
76.6213 -31.9992 -72.8631 0.5838 0.0001 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -553.017700896 Eh

Energy Value Units
HF -553.0177009 Eh

Spin

S^2

S**2 before annihilation = 0.7782

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1857 -1.1724 0.0000 2.4803

Quadrupole moment

XX YY ZZ XY XZ YZ
77.5124 -32.0850 -72.9598 0.6616 0.0001 -0.0001

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