GENERAL INFO

Title: /Acridine/Acridine-H2/Charge_1 q1_p214_M4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322699
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: -553.925759164 Eh

Spin

S^2

S**2 before annihilation = 3.7856

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8461 2.5512 -0.0000 2.6879

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.5054 -60.3214 -78.5045 0.1531 -0.0003 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -553.925759164 Eh
Zero-point correction 0.155961 Eh
Thermal correction to Energy 0.165340 Eh
Thermal correction to Enthalpy 0.166284 Eh
Thermal correction to Gibbs Free Energy 0.119885 Eh
Sum of electronic and zero-point Energies -553.769798 Eh
Sum of electronic and thermal Energies -553.760419 Eh
Sum of electronic and thermal Enthalpies -553.759475 Eh
Sum of electronic and thermal Free Energies -553.805874 Eh

Spin

S^2

S**2 before annihilation = 3.7856

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8461 2.5512 -0.0000 2.6879

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.5054 -60.3214 -78.5045 0.1530 -0.0003 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -554.076858134 Eh

Energy Value Units
HF -554.0768581 Eh

Spin

S^2

S**2 before annihilation = 3.7854

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8816 2.5885 -0.0000 2.7346

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.0633 -61.4108 -79.9957 0.1906 -0.0003 0.0002

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