GENERAL INFO

Title: /Acridine/Acridine-H2/Charge_0 q0_p911_m3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322723
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: -554.206747059 Eh

Spin

S^2

S**2 before annihilation = 2.0358

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4194 -0.2126 -0.0000 0.4702

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8182 -76.9130 -82.2582 2.0157 -0.0000 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -554.206747059 Eh
Zero-point correction 0.156585 Eh
Thermal correction to Energy 0.165828 Eh
Thermal correction to Enthalpy 0.166772 Eh
Thermal correction to Gibbs Free Energy 0.120902 Eh
Sum of electronic and zero-point Energies -554.050162 Eh
Sum of electronic and thermal Energies -554.040919 Eh
Sum of electronic and thermal Enthalpies -554.039975 Eh
Sum of electronic and thermal Free Energies -554.085845 Eh

Spin

S^2

S**2 before annihilation = 2.0358

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4194 -0.2126 -0.0000 0.4702

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8182 -76.9129 -82.2582 2.0157 -0.0000 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -554.368291540 Eh

Energy Value Units
HF -554.3682915 Eh

Spin

S^2

S**2 before annihilation = 2.0329

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4351 -0.1083 -0.0000 0.4484

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2489 -79.5513 -84.9450 2.2246 -0.0000 -0.0001

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