GENERAL INFO

Title: /Acridine/Acridine-H2/Charge_3 q3_p913_M2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322565
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: -552.886381657 Eh

Spin

S^2

S**2 before annihilation = 0.7694

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -2.6306 -0.0001 2.6306

Quadrupole moment

XX YY ZZ XY XZ YZ
83.1548 -34.0677 -74.0124 -0.0000 -0.0002 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -552.886381657 Eh
Zero-point correction 0.149434 Eh
Thermal correction to Energy 0.159628 Eh
Thermal correction to Enthalpy 0.160573 Eh
Thermal correction to Gibbs Free Energy 0.113509 Eh
Sum of electronic and zero-point Energies -552.736947 Eh
Sum of electronic and thermal Energies -552.726753 Eh
Sum of electronic and thermal Enthalpies -552.725809 Eh
Sum of electronic and thermal Free Energies -552.772873 Eh

Spin

S^2

S**2 before annihilation = 0.7694

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -2.6306 -0.0001 2.6306

Quadrupole moment

XX YY ZZ XY XZ YZ
83.1548 -34.0677 -74.0124 -0.0000 -0.0002 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -553.033266931 Eh

Energy Value Units
HF -553.0332669 Eh

Spin

S^2

S**2 before annihilation = 0.7696

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -2.6328 -0.0001 2.6328

Quadrupole moment

XX YY ZZ XY XZ YZ
83.6441 -33.9701 -74.0068 -0.0000 -0.0002 -0.0000

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