GENERAL INFO

Title: /Acridine/Acridine-H2/Charge_0 q0_p814_M1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323007
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: -554.137831275 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.6990 0.0002 0.6990

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3475 -71.2582 -82.3239 -0.0000 0.0026 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -554.137831275 Eh
Zero-point correction 0.153236 Eh
Thermal correction to Energy 0.163130 Eh
Thermal correction to Enthalpy 0.164074 Eh
Thermal correction to Gibbs Free Energy 0.118018 Eh
Sum of electronic and zero-point Energies -553.984595 Eh
Sum of electronic and thermal Energies -553.974701 Eh
Sum of electronic and thermal Enthalpies -553.973757 Eh
Sum of electronic and thermal Free Energies -554.019813 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.6991 0.0002 0.6991

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3475 -71.2582 -82.3239 -0.0000 0.0026 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -554.301978527 Eh

Energy Value Units
HF -554.3019785 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.6183 0.0002 0.6183

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9614 -73.1909 -85.1153 -0.0000 0.0029 -0.0002

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