GENERAL INFO

Title: /Acridine/Acridine-H/Charge_2 q2_p2_M4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323062
Program: Gaussian 16 EM64L-G16RevB.01
Author: Lamsabhi, Al Mokhtar
Formula: C13H8N
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 4

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -554.154951912 Eh

Spin

S^2

S**2 before annihilation = 3.7868

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0107 3.0998 0.0001 3.0998

Quadrupole moment

XX YY ZZ XY XZ YZ
29.1565 -48.0421 -75.7082 -1.8555 -0.0000 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -554.154951912 Eh
Zero-point correction 0.166323 Eh
Thermal correction to Energy 0.176285 Eh
Thermal correction to Enthalpy 0.177229 Eh
Thermal correction to Gibbs Free Energy 0.129647 Eh
Sum of electronic and zero-point Energies -553.988629 Eh
Sum of electronic and thermal Energies -553.978667 Eh
Sum of electronic and thermal Enthalpies -553.977723 Eh
Sum of electronic and thermal Free Energies -554.025305 Eh

Spin

S^2

S**2 before annihilation = 3.7868

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0107 3.0998 0.0001 3.0998

Quadrupole moment

XX YY ZZ XY XZ YZ
29.1565 -48.0421 -75.7082 -1.8555 -0.0000 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -554.300161349 Eh

Energy Value Units
HF -554.3001613 Eh

Spin

S^2

S**2 before annihilation = 3.7866

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0150 3.1137 0.0001 3.1137

Quadrupole moment

XX YY ZZ XY XZ YZ
29.6124 -48.3998 -76.3964 -1.8592 0.0000 0.0003

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