GENERAL INFO

Title: 000125334
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76845
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 Cl 2 O 4
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: -1723.62023384 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3263 -5.6658 -2.7955 6.4557

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6801 -127.4837 -125.2120 -4.3725 -15.0148 -7.6332

JOB |

Energies

Energy Value Units
SCF Done: -1723.62024725 Eh
Zero-point correction 0.247153 Eh
Thermal correction to Energy 0.266023 Eh
Thermal correction to Enthalpy 0.266968 Eh
Thermal correction to Gibbs Free Energy 0.196851 Eh
Sum of electronic and zero-point Energies -1723.373094 Eh
Sum of electronic and thermal Energies -1723.354224 Eh
Sum of electronic and thermal Enthalpies -1723.353280 Eh
Sum of electronic and thermal Free Energies -1723.423396 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3996 -5.5698 2.9484 6.4556

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9821 -125.9616 -125.4596 5.9087 -16.0698 7.8769

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