GENERAL INFO

Title: 000008332
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109418
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 13 Cl 2 N 1 O 2
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: -1703.45027279 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3544 -0.2206 -0.3679 3.3818

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.2358 -140.6603 -121.0765 -10.9673 -3.9088 -3.7275

JOB |

Energies

Energy Value Units
SCF Done: -1703.45033418 Eh
Zero-point correction 0.243722 Eh
Thermal correction to Energy 0.262397 Eh
Thermal correction to Enthalpy 0.263341 Eh
Thermal correction to Gibbs Free Energy 0.193811 Eh
Sum of electronic and zero-point Energies -1703.206612 Eh
Sum of electronic and thermal Energies -1703.187938 Eh
Sum of electronic and thermal Enthalpies -1703.186993 Eh
Sum of electronic and thermal Free Energies -1703.256523 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3769 -0.0006 0.1858 3.3820

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.2473 -143.3810 -120.5547 13.0592 3.2829 -0.4899

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