GENERAL INFO

Title: 000242147
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146253
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H16Cl2O4
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: -1610.66850933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0987 1.0621 -2.3453 2.7992

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0899 -94.7691 -120.2781 6.8810 -3.9686 0.5040

JOB |

Energies

Energy Value Units
SCF Done: -1610.66854963 Eh
Zero-point correction 0.252288 Eh
Thermal correction to Energy 0.270876 Eh
Thermal correction to Enthalpy 0.271820 Eh
Thermal correction to Gibbs Free Energy 0.201305 Eh
Sum of electronic and zero-point Energies -1610.416262 Eh
Sum of electronic and thermal Energies -1610.397673 Eh
Sum of electronic and thermal Enthalpies -1610.396729 Eh
Sum of electronic and thermal Free Energies -1610.467245 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9572 -1.4380 -2.2027 2.7993

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9099 -96.3235 -119.3557 7.2603 1.4887 -5.7874

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