GENERAL INFO

Title: /Acridine/Acridine-H2/Charge_3 q3_p811_M4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322570
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: -552.836466883 Eh

Spin

S^2

S**2 before annihilation = 3.8571

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1888 1.1670 0.0001 1.6659

Quadrupole moment

XX YY ZZ XY XZ YZ
67.2814 -33.1818 -71.5515 2.7123 0.0006 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -552.836466883 Eh
Zero-point correction 0.150961 Eh
Thermal correction to Energy 0.161271 Eh
Thermal correction to Enthalpy 0.162215 Eh
Thermal correction to Gibbs Free Energy 0.113901 Eh
Sum of electronic and zero-point Energies -552.685506 Eh
Sum of electronic and thermal Energies -552.675196 Eh
Sum of electronic and thermal Enthalpies -552.674252 Eh
Sum of electronic and thermal Free Energies -552.722566 Eh

Spin

S^2

S**2 before annihilation = 3.8571

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1888 1.1670 0.0001 1.6659

Quadrupole moment

XX YY ZZ XY XZ YZ
67.2814 -33.1818 -71.5515 2.7123 0.0006 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -552.978335442 Eh

Energy Value Units
HF -552.9783354 Eh

Spin

S^2

S**2 before annihilation = 3.8517

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1618 1.1104 0.0001 1.6071

Quadrupole moment

XX YY ZZ XY XZ YZ
68.4188 -33.0963 -71.7177 2.6634 0.0006 -0.0006

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