GENERAL INFO

Title: 000146770
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78442
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 8 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: -1415.56880680 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5575 2.9174 -1.4478 3.6102

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2762 -77.1125 -78.7662 2.8169 3.1471 0.3731

JOB |

Energies

Energy Value Units
SCF Done: -1415.56882067 Eh
Zero-point correction 0.134090 Eh
Thermal correction to Energy 0.146528 Eh
Thermal correction to Enthalpy 0.147472 Eh
Thermal correction to Gibbs Free Energy 0.092356 Eh
Sum of electronic and zero-point Energies -1415.434731 Eh
Sum of electronic and thermal Energies -1415.422292 Eh
Sum of electronic and thermal Enthalpies -1415.421348 Eh
Sum of electronic and thermal Free Energies -1415.476464 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3010 -2.4989 -2.2574 3.6101

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1403 -77.1001 -78.2440 6.7951 -1.5899 1.3761

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