GENERAL INFO

Title: /Acridine/Acridine-H2/Charge_2 q2_p111_M3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322911
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: 2 3

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -553.479330890 Eh

Spin

S^2

S**2 before annihilation = 2.0449

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1168 -1.7827 -0.0002 2.1036

Quadrupole moment

XX YY ZZ XY XZ YZ
21.1201 -45.9879 -74.9481 -2.8124 -0.0002 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -553.479330890 Eh
Zero-point correction 0.153978 Eh
Thermal correction to Energy 0.163860 Eh
Thermal correction to Enthalpy 0.164804 Eh
Thermal correction to Gibbs Free Energy 0.117696 Eh
Sum of electronic and zero-point Energies -553.325353 Eh
Sum of electronic and thermal Energies -553.315471 Eh
Sum of electronic and thermal Enthalpies -553.314526 Eh
Sum of electronic and thermal Free Energies -553.361635 Eh

Spin

S^2

S**2 before annihilation = 2.0449

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1168 -1.7827 -0.0002 2.1036

Quadrupole moment

XX YY ZZ XY XZ YZ
21.1201 -45.9878 -74.9481 -2.8124 -0.0002 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -553.624541623 Eh

Energy Value Units
HF -553.6245416 Eh

Spin

S^2

S**2 before annihilation = 2.0455

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1052 -1.7605 -0.0002 2.0787

Quadrupole moment

XX YY ZZ XY XZ YZ
21.6942 -46.4242 -75.6653 -2.8233 -0.0002 -0.0008

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