GENERAL INFO

Title: /Acridine/Acridine-H2/Charge_3 q3_p81_M4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322580
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: -552.832149155 Eh

Spin

S^2

S**2 before annihilation = 3.8407

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2577 2.6555 -0.0001 2.6679

Quadrupole moment

XX YY ZZ XY XZ YZ
56.1128 -29.9550 -71.5630 6.3975 -0.0000 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -552.832149155 Eh
Zero-point correction 0.149701 Eh
Thermal correction to Energy 0.159602 Eh
Thermal correction to Enthalpy 0.160546 Eh
Thermal correction to Gibbs Free Energy 0.113088 Eh
Sum of electronic and zero-point Energies -552.682448 Eh
Sum of electronic and thermal Energies -552.672547 Eh
Sum of electronic and thermal Enthalpies -552.671603 Eh
Sum of electronic and thermal Free Energies -552.719061 Eh

Spin

S^2

S**2 before annihilation = 3.8407

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2577 2.6555 -0.0001 2.6679

Quadrupole moment

XX YY ZZ XY XZ YZ
56.1128 -29.9550 -71.5630 6.3975 -0.0000 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -552.974619817 Eh

Energy Value Units
HF -552.9746198 Eh

Spin

S^2

S**2 before annihilation = 3.8387

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2556 2.5822 -0.0001 2.5948

Quadrupole moment

XX YY ZZ XY XZ YZ
57.3669 -29.8076 -71.7304 6.2388 -0.0000 -0.0008

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