GENERAL INFO

Title: 000265141
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166860
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14Cl2O3
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: -1610.41491123 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9240 -2.3972 2.6533 5.3089

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2225 -112.0817 -116.7591 5.1751 -4.0218 4.2640

JOB |

Energies

Energy Value Units
SCF Done: -1610.41487931 Eh
Zero-point correction 0.234668 Eh
Thermal correction to Energy 0.253416 Eh
Thermal correction to Enthalpy 0.254360 Eh
Thermal correction to Gibbs Free Energy 0.185351 Eh
Sum of electronic and zero-point Energies -1610.180211 Eh
Sum of electronic and thermal Energies -1610.161463 Eh
Sum of electronic and thermal Enthalpies -1610.160519 Eh
Sum of electronic and thermal Free Energies -1610.229529 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4127 -3.3831 -2.2572 5.3092

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0243 -109.5043 -116.9859 -6.3954 -4.6065 -3.7895

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