GENERAL INFO

Title: /Acridine/Acridine-H2/Charge_0 q0_p17_M1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323017
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: -554.138921258 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 3.1767 -0.0000 3.1767

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7088 -72.3092 -82.3317 -0.0000 0.0006 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -554.138921258 Eh
Zero-point correction 0.153010 Eh
Thermal correction to Energy 0.162844 Eh
Thermal correction to Enthalpy 0.163788 Eh
Thermal correction to Gibbs Free Energy 0.117887 Eh
Sum of electronic and zero-point Energies -553.985911 Eh
Sum of electronic and thermal Energies -553.976077 Eh
Sum of electronic and thermal Enthalpies -553.975133 Eh
Sum of electronic and thermal Free Energies -554.021034 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 3.1767 -0.0000 3.1767

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7088 -72.3092 -82.3317 -0.0000 0.0006 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -554.303269025 Eh

Energy Value Units
HF -554.303269 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 3.4288 -0.0001 3.4288

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1694 -74.3806 -85.1144 -0.0000 0.0006 -0.0001

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