GENERAL INFO

Title: /Acridine/Acridine-H2/Charge_3 q3_p21_M4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322877
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 4

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -552.844411285 Eh

Spin

S^2

S**2 before annihilation = 3.7965

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0740 2.8553 -0.0018 2.8563

Quadrupole moment

XX YY ZZ XY XZ YZ
65.8737 -33.9133 -72.4632 -7.8320 0.0023 0.0052

JOB |

Energies

Energy Value Units
SCF Done: -552.844411285 Eh
Zero-point correction 0.150253 Eh
Thermal correction to Energy 0.160878 Eh
Thermal correction to Enthalpy 0.161822 Eh
Thermal correction to Gibbs Free Energy 0.112727 Eh
Sum of electronic and zero-point Energies -552.694158 Eh
Sum of electronic and thermal Energies -552.683534 Eh
Sum of electronic and thermal Enthalpies -552.682589 Eh
Sum of electronic and thermal Free Energies -552.731684 Eh

Spin

S^2

S**2 before annihilation = 3.7965

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0740 2.8553 -0.0018 2.8563

Quadrupole moment

XX YY ZZ XY XZ YZ
65.8737 -33.9133 -72.4632 -7.8320 0.0023 0.0052

JOB |

Energies

Energy Value Units
SCF Done: -552.989953554 Eh

Energy Value Units
HF -552.9899536 Eh

Spin

S^2

S**2 before annihilation = 3.7966

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0905 2.7746 -0.0017 2.7761

Quadrupole moment

XX YY ZZ XY XZ YZ
66.7096 -33.7012 -72.5566 -7.7561 0.0025 0.0049

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