GENERAL INFO

Title: 000152366
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98792
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 5 Cl 1 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: -877.706701910 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5944 3.8443 -1.5666 4.1936

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.1576 -53.1729 -51.3206 -3.2799 -7.3411 -0.3491

JOB |

Energies

Energy Value Units
SCF Done: -877.706738089 Eh
Zero-point correction 0.086497 Eh
Thermal correction to Energy 0.095559 Eh
Thermal correction to Enthalpy 0.096503 Eh
Thermal correction to Gibbs Free Energy 0.051588 Eh
Sum of electronic and zero-point Energies -877.620241 Eh
Sum of electronic and thermal Energies -877.611179 Eh
Sum of electronic and thermal Enthalpies -877.610235 Eh
Sum of electronic and thermal Free Energies -877.655151 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7023 -3.6164 2.0036 4.1936

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.9649 -53.3723 -49.4376 5.3812 5.5883 -0.1483

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