GENERAL INFO

Title: /Acridine/Acridine/Charge_2 q2_M1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323087
Program: Gaussian 16 EM64L-G16RevB.01
Author: Lamsabhi, Al Mokhtar
Formula: C13H9N
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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -554.873784761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 2.2015 -0.0000 2.2015

Quadrupole moment

XX YY ZZ XY XZ YZ
23.3387 -43.9048 -76.6442 0.0000 -0.0001 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -554.873784761 Eh
Zero-point correction 0.181210 Eh
Thermal correction to Energy 0.190927 Eh
Thermal correction to Enthalpy 0.191871 Eh
Thermal correction to Gibbs Free Energy 0.146115 Eh
Sum of electronic and zero-point Energies -554.692574 Eh
Sum of electronic and thermal Energies -554.682857 Eh
Sum of electronic and thermal Enthalpies -554.681913 Eh
Sum of electronic and thermal Free Energies -554.727670 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 2.2015 -0.0000 2.2015

Quadrupole moment

XX YY ZZ XY XZ YZ
23.3387 -43.9048 -76.6442 0.0000 -0.0001 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -555.019751987 Eh

Energy Value Units
HF -555.019752 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 2.1949 -0.0000 2.1949

Quadrupole moment

XX YY ZZ XY XZ YZ
23.7962 -44.3529 -77.3655 0.0000 -0.0001 -0.0001

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