GENERAL INFO

Title: /Acridine/Acridine-H2/Charge_1 q1_p911_M4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322948
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: -553.934664835 Eh

Spin

S^2

S**2 before annihilation = 3.7804

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0303 -0.2767 -0.0001 0.2783

Quadrupole moment

XX YY ZZ XY XZ YZ
-14.9022 -63.2773 -78.4827 2.2020 -0.0002 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -553.934664835 Eh
Zero-point correction 0.156345 Eh
Thermal correction to Energy 0.165685 Eh
Thermal correction to Enthalpy 0.166629 Eh
Thermal correction to Gibbs Free Energy 0.120266 Eh
Sum of electronic and zero-point Energies -553.778320 Eh
Sum of electronic and thermal Energies -553.768980 Eh
Sum of electronic and thermal Enthalpies -553.768036 Eh
Sum of electronic and thermal Free Energies -553.814399 Eh

Spin

S^2

S**2 before annihilation = 3.7804

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0303 -0.2767 -0.0001 0.2783

Quadrupole moment

XX YY ZZ XY XZ YZ
-14.9022 -63.2773 -78.4827 2.2020 -0.0002 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -554.085465568 Eh

Energy Value Units
HF -554.0854656 Eh

Spin

S^2

S**2 before annihilation = 3.7804

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0452 -0.2249 -0.0001 0.2294

Quadrupole moment

XX YY ZZ XY XZ YZ
-15.1051 -64.5754 -79.9877 2.2904 -0.0002 -0.0001

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