GENERAL INFO

Title: /Acridine/Acridine-H2/Charge_0 q0_p81_M1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323005
Program: Gaussian 16 EM64L-G16RevB.01
Author: Lamsabhi, Al Mokhtar
Formula: C13H7N
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -554.132969523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5171 1.8300 0.0002 1.9017

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1321 -71.8942 -82.3253 7.2551 0.0033 -0.0076

JOB |

Energies

Energy Value Units
SCF Done: -554.132969523 Eh
Zero-point correction 0.152637 Eh
Thermal correction to Energy 0.161938 Eh
Thermal correction to Enthalpy 0.162882 Eh
Thermal correction to Gibbs Free Energy 0.118021 Eh
Sum of electronic and zero-point Energies -553.980333 Eh
Sum of electronic and thermal Energies -553.971031 Eh
Sum of electronic and thermal Enthalpies -553.970087 Eh
Sum of electronic and thermal Free Energies -554.014949 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5171 1.8300 0.0002 1.9017

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1321 -71.8942 -82.3253 7.2551 0.0033 -0.0076

JOB |

Energies

Energy Value Units
SCF Done: -554.297324669 Eh

Energy Value Units
HF -554.2973247 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5659 1.8940 0.0002 1.9768

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8351 -73.9047 -85.1313 8.5801 0.0036 -0.0089

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