GENERAL INFO

Title: /Acridine/Acridine-H2/Charge_0 q0_p114_M1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323027
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: -554.240194185 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5577 1.8046 0.0001 2.3839

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7373 -71.4103 -82.0584 -0.2011 -0.0004 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -554.240194185 Eh
Zero-point correction 0.156969 Eh
Thermal correction to Energy 0.166357 Eh
Thermal correction to Enthalpy 0.167302 Eh
Thermal correction to Gibbs Free Energy 0.122353 Eh
Sum of electronic and zero-point Energies -554.083225 Eh
Sum of electronic and thermal Energies -554.073837 Eh
Sum of electronic and thermal Enthalpies -554.072893 Eh
Sum of electronic and thermal Free Energies -554.117841 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5578 1.8046 0.0001 2.3839

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7373 -71.4103 -82.0584 -0.2011 -0.0004 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -554.404908257 Eh

Energy Value Units
HF -554.4049083 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8458 1.8967 0.0001 2.6467

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4993 -73.1836 -84.7634 -0.3009 -0.0004 0.0002

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