GENERAL INFO

Title: /Acridine/Acridine-H/Charge_1 q1_p2_M1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323072
Program: Gaussian 16 EM64L-G16RevB.01
Author: Lamsabhi, Al Mokhtar
Formula: C13H8N
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -554.611283218 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1626 1.1803 0.0002 4.3267

Quadrupole moment

XX YY ZZ XY XZ YZ
-15.8459 -60.2696 -80.6314 3.0567 -0.0006 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -554.611283218 Eh
Zero-point correction 0.167128 Eh
Thermal correction to Energy 0.177006 Eh
Thermal correction to Enthalpy 0.177951 Eh
Thermal correction to Gibbs Free Energy 0.131965 Eh
Sum of electronic and zero-point Energies -554.444156 Eh
Sum of electronic and thermal Energies -554.434277 Eh
Sum of electronic and thermal Enthalpies -554.433333 Eh
Sum of electronic and thermal Free Energies -554.479318 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1627 1.1803 0.0002 4.3268

Quadrupole moment

XX YY ZZ XY XZ YZ
-15.8459 -60.2696 -80.6314 3.0567 -0.0006 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -554.765818333 Eh

Energy Value Units
HF -554.7658183 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1943 1.1587 0.0002 4.3514

Quadrupole moment

XX YY ZZ XY XZ YZ
-16.5171 -61.2569 -82.0475 3.1261 -0.0006 -0.0007

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