GENERAL INFO

Title: 000219189
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129092
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H14Cl2O3
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: -1648.46999026 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7307 -0.8142 -0.0263 1.0943

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7212 -120.6484 -125.2298 4.4966 -12.0423 -3.8739

JOB |

Energies

Energy Value Units
SCF Done: -1648.46992753 Eh
Zero-point correction 0.240864 Eh
Thermal correction to Energy 0.259900 Eh
Thermal correction to Enthalpy 0.260844 Eh
Thermal correction to Gibbs Free Energy 0.188692 Eh
Sum of electronic and zero-point Energies -1648.229064 Eh
Sum of electronic and thermal Energies -1648.210028 Eh
Sum of electronic and thermal Enthalpies -1648.209083 Eh
Sum of electronic and thermal Free Energies -1648.281235 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6597 -0.0276 0.8724 1.0941

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5528 -127.2297 -121.5712 -11.2044 3.9580 -2.4769

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