GENERAL INFO

Title: /Acridine/Acridine-H2/Charge_1 q1_p27_M2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322706
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 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -553.925446980 Eh

Spin

S^2

S**2 before annihilation = 1.7799

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5071 3.4684 0.0001 3.5053

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.1563 -60.8382 -78.5207 1.2334 -0.0005 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -553.925446980 Eh
Zero-point correction 0.154978 Eh
Thermal correction to Energy 0.164586 Eh
Thermal correction to Enthalpy 0.165530 Eh
Thermal correction to Gibbs Free Energy 0.119392 Eh
Sum of electronic and zero-point Energies -553.770469 Eh
Sum of electronic and thermal Energies -553.760861 Eh
Sum of electronic and thermal Enthalpies -553.759917 Eh
Sum of electronic and thermal Free Energies -553.806055 Eh

Spin

S^2

S**2 before annihilation = 1.7799

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5071 3.4684 0.0001 3.5053

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.1563 -60.8382 -78.5207 1.2335 -0.0005 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -554.076920164 Eh

Energy Value Units
HF -554.0769202 Eh

Spin

S^2

S**2 before annihilation = 1.7798

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5345 3.5378 0.0001 3.5780

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.6740 -61.9334 -80.0148 1.3035 -0.0006 -0.0002

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