GENERAL INFO

Title: /Acridine/Acridine-H2/Charge_0 q0_p26_M1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323029
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: -554.130563832 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 4.2255 0.0008 4.2255

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0477 -78.7815 -82.3188 -0.0000 -0.0004 -0.0031

JOB |

Energies

Energy Value Units
SCF Done: -554.130563832 Eh
Zero-point correction 0.153542 Eh
Thermal correction to Energy 0.163260 Eh
Thermal correction to Enthalpy 0.164204 Eh
Thermal correction to Gibbs Free Energy 0.118413 Eh
Sum of electronic and zero-point Energies -553.977021 Eh
Sum of electronic and thermal Energies -553.967304 Eh
Sum of electronic and thermal Enthalpies -553.966360 Eh
Sum of electronic and thermal Free Energies -554.012151 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 4.2255 0.0008 4.2255

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0477 -78.7815 -82.3188 -0.0000 -0.0004 -0.0031

JOB |

Energies

Energy Value Units
SCF Done: -554.294429851 Eh

Energy Value Units
HF -554.2944299 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 4.5569 0.0008 4.5569

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5221 -81.7433 -85.0896 -0.0000 -0.0005 -0.0033

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