GENERAL INFO

Title: /Acridine/Acridine/Charge_0 q0_M3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323090
Program: Gaussian 16 EM64L-G16RevB.01
Author: Lamsabhi, Al Mokhtar
Formula: C13H9N
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: 0 3

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -555.513612369 Eh

Spin

S^2

S**2 before annihilation = 2.0231

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.6490 -0.0000 1.6490

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4368 -73.7830 -84.0445 0.0000 0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -555.513612369 Eh
Zero-point correction 0.178503 Eh
Thermal correction to Energy 0.188186 Eh
Thermal correction to Enthalpy 0.189130 Eh
Thermal correction to Gibbs Free Energy 0.142472 Eh
Sum of electronic and zero-point Energies -555.335109 Eh
Sum of electronic and thermal Energies -555.325427 Eh
Sum of electronic and thermal Enthalpies -555.324483 Eh
Sum of electronic and thermal Free Energies -555.371140 Eh

Spin

S^2

S**2 before annihilation = 2.0231

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.6490 -0.0000 1.6490

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4367 -73.7830 -84.0445 0.0000 0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -555.675864158 Eh

Energy Value Units
HF -555.6758642 Eh

Spin

S^2

S**2 before annihilation = 2.0232

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.7356 -0.0000 1.7356

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8773 -75.5125 -86.7988 0.0000 0.0000 -0.0001

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