GENERAL INFO

Title: /Acridine/Acridine-H2/Charge_3 q3_p19_M2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322591
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: -552.890700464 Eh

Spin

S^2

S**2 before annihilation = 0.7686

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8660 -2.0094 -0.0003 2.1881

Quadrupole moment

XX YY ZZ XY XZ YZ
78.7629 -31.0474 -74.0763 2.1619 -0.0001 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -552.890700464 Eh
Zero-point correction 0.149186 Eh
Thermal correction to Energy 0.159341 Eh
Thermal correction to Enthalpy 0.160285 Eh
Thermal correction to Gibbs Free Energy 0.113399 Eh
Sum of electronic and zero-point Energies -552.741515 Eh
Sum of electronic and thermal Energies -552.731360 Eh
Sum of electronic and thermal Enthalpies -552.730415 Eh
Sum of electronic and thermal Free Energies -552.777302 Eh

Spin

S^2

S**2 before annihilation = 0.7686

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8660 -2.0094 -0.0003 2.1881

Quadrupole moment

XX YY ZZ XY XZ YZ
78.7629 -31.0474 -74.0763 2.1620 -0.0001 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -553.037507952 Eh

Energy Value Units
HF -553.037508 Eh

Spin

S^2

S**2 before annihilation = 0.7688

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8483 -1.9915 -0.0003 2.1647

Quadrupole moment

XX YY ZZ XY XZ YZ
79.3405 -31.0556 -74.0815 2.2791 -0.0000 -0.0005

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