GENERAL INFO

Title: 000295146
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185694
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H13Cl2NO
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: -1628.41049937 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7495 -1.6324 0.6828 2.4883

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1759 -125.1528 -123.3105 4.0932 -8.5970 -3.4948

JOB |

Energies

Energy Value Units
SCF Done: -1628.41048573 Eh
Zero-point correction 0.239694 Eh
Thermal correction to Energy 0.257944 Eh
Thermal correction to Enthalpy 0.258888 Eh
Thermal correction to Gibbs Free Energy 0.190537 Eh
Sum of electronic and zero-point Energies -1628.170791 Eh
Sum of electronic and thermal Energies -1628.152541 Eh
Sum of electronic and thermal Enthalpies -1628.151597 Eh
Sum of electronic and thermal Free Energies -1628.219949 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4794 1.7652 -0.9424 2.4885

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1775 -119.4146 -128.4895 9.2207 1.8425 0.3143

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