GENERAL INFO

Title: 000107345
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85117
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 6 Cl 2 O 3
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: -1339.22608939 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4215 -1.4530 -4.2364 4.6988

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2485 -72.8816 -72.4267 10.7215 -2.2425 -0.5243

JOB |

Energies

Energy Value Units
SCF Done: -1339.22609624 Eh
Zero-point correction 0.105448 Eh
Thermal correction to Energy 0.117248 Eh
Thermal correction to Enthalpy 0.118192 Eh
Thermal correction to Gibbs Free Energy 0.064333 Eh
Sum of electronic and zero-point Energies -1339.120649 Eh
Sum of electronic and thermal Energies -1339.108849 Eh
Sum of electronic and thermal Enthalpies -1339.107904 Eh
Sum of electronic and thermal Free Energies -1339.161763 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4724 -1.1212 -4.3188 4.6986

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9819 -71.6884 -72.6251 11.5297 0.2417 -0.1431

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