GENERAL INFO

Title: /Acridine/Acridine-H2/Charge_1 q1_p111_M4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322970
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: 1 4

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -553.934167947 Eh

Spin

S^2

S**2 before annihilation = 3.7764

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0040 -1.6226 -0.0000 1.9081

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.3596 -60.1882 -78.4945 -2.4815 -0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -553.934167947 Eh
Zero-point correction 0.156014 Eh
Thermal correction to Energy 0.165383 Eh
Thermal correction to Enthalpy 0.166328 Eh
Thermal correction to Gibbs Free Energy 0.119930 Eh
Sum of electronic and zero-point Energies -553.778154 Eh
Sum of electronic and thermal Energies -553.768784 Eh
Sum of electronic and thermal Enthalpies -553.767840 Eh
Sum of electronic and thermal Free Energies -553.814238 Eh

Spin

S^2

S**2 before annihilation = 3.7764

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0040 -1.6226 -0.0000 1.9081

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.3597 -60.1882 -78.4945 -2.4815 -0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -554.085179717 Eh

Energy Value Units
HF -554.0851797 Eh

Spin

S^2

S**2 before annihilation = 3.7765

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0326 -1.6293 -0.0000 1.9289

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.8631 -61.3000 -79.9940 -2.6185 -0.0000 -0.0000

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