GENERAL INFO

Title: 000044422
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28757
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 18 Cl 1 N 3 O 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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: -1433.02973511 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1616 0.7828 0.7728 2.4254

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.2681 -138.8503 -152.7042 18.8258 4.4454 -3.6481

JOB |

Energies

Energy Value Units
SCF Done: -1433.02973635 Eh
Zero-point correction 0.330580 Eh
Thermal correction to Energy 0.351543 Eh
Thermal correction to Enthalpy 0.352488 Eh
Thermal correction to Gibbs Free Energy 0.279514 Eh
Sum of electronic and zero-point Energies -1432.699156 Eh
Sum of electronic and thermal Energies -1432.678193 Eh
Sum of electronic and thermal Enthalpies -1432.677249 Eh
Sum of electronic and thermal Free Energies -1432.750222 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1217 0.8467 0.8148 2.4254

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.3584 -136.9892 -153.0072 18.4344 5.3996 -2.8201

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