GENERAL INFO

Title: /Acridine/Acridine-H/Charge_0 q0_p1_M4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323078
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: 0 4

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -554.824883324 Eh

Spin

S^2

S**2 before annihilation = 3.7790

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9159 2.0276 -0.0000 2.2248

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3309 -73.1009 -83.2135 -2.5206 0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -554.824883324 Eh
Zero-point correction 0.165555 Eh
Thermal correction to Energy 0.175179 Eh
Thermal correction to Enthalpy 0.176123 Eh
Thermal correction to Gibbs Free Energy 0.129331 Eh
Sum of electronic and zero-point Energies -554.659328 Eh
Sum of electronic and thermal Energies -554.649704 Eh
Sum of electronic and thermal Enthalpies -554.648760 Eh
Sum of electronic and thermal Free Energies -554.695552 Eh

Spin

S^2

S**2 before annihilation = 3.7790

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9158 2.0276 -0.0000 2.2248

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3309 -73.1009 -83.2135 -2.5206 0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -554.986667244 Eh

Energy Value Units
HF -554.9866672 Eh

Spin

S^2

S**2 before annihilation = 3.7792

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9943 2.1657 -0.0000 2.3830

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2129 -74.8404 -85.9433 -2.8774 0.0001 -0.0000

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