GENERAL INFO

Title: /Acridine/Acridine-H2/Charge_3 q3_p27_M2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322611
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: -552.882505591 Eh

Spin

S^2

S**2 before annihilation = 0.7725

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5564 1.4924 0.0005 1.5928

Quadrupole moment

XX YY ZZ XY XZ YZ
80.2763 -32.0238 -74.1114 2.4702 -0.0011 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -552.882505591 Eh
Zero-point correction 0.149123 Eh
Thermal correction to Energy 0.159297 Eh
Thermal correction to Enthalpy 0.160242 Eh
Thermal correction to Gibbs Free Energy 0.113318 Eh
Sum of electronic and zero-point Energies -552.733382 Eh
Sum of electronic and thermal Energies -552.723208 Eh
Sum of electronic and thermal Enthalpies -552.722264 Eh
Sum of electronic and thermal Free Energies -552.769187 Eh

Spin

S^2

S**2 before annihilation = 0.7725

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5564 1.4925 0.0005 1.5928

Quadrupole moment

XX YY ZZ XY XZ YZ
80.2764 -32.0238 -74.1114 2.4703 -0.0011 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -553.029510488 Eh

Energy Value Units
HF -553.0295105 Eh

Spin

S^2

S**2 before annihilation = 0.7728

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5432 1.4124 0.0005 1.5133

Quadrupole moment

XX YY ZZ XY XZ YZ
80.8406 -32.0174 -74.1114 2.4800 -0.0012 -0.0006

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