GENERAL INFO

Title: /Acridine/Acridine-H2/Charge_0 q0_p814_M3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322729
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: 0 3

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -554.205489980 Eh

Spin

S^2

S**2 before annihilation = 2.0256

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.9419 -0.0000 0.9419

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3602 -71.5834 -82.2889 -0.0000 -0.0000 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -554.205489980 Eh
Zero-point correction 0.156092 Eh
Thermal correction to Energy 0.165359 Eh
Thermal correction to Enthalpy 0.166303 Eh
Thermal correction to Gibbs Free Energy 0.120479 Eh
Sum of electronic and zero-point Energies -554.049398 Eh
Sum of electronic and thermal Energies -554.040131 Eh
Sum of electronic and thermal Enthalpies -554.039187 Eh
Sum of electronic and thermal Free Energies -554.085011 Eh

Spin

S^2

S**2 before annihilation = 2.0256

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.9419 -0.0000 0.9419

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3602 -71.5834 -82.2889 -0.0000 -0.0000 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -554.366820429 Eh

Energy Value Units
HF -554.3668204 Eh

Spin

S^2

S**2 before annihilation = 2.0236

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.9574 0.0000 0.9574

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4584 -73.4368 -84.9521 -0.0000 -0.0000 0.0001

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