GENERAL INFO

Title: 000080218
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50791
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: -1339.22442565 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7250 2.7492 -1.5538 4.1711

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0558 -73.7745 -73.6392 -6.1309 -7.9568 -6.2308

JOB |

Energies

Energy Value Units
SCF Done: -1339.22441774 Eh
Zero-point correction 0.104131 Eh
Thermal correction to Energy 0.116250 Eh
Thermal correction to Enthalpy 0.117194 Eh
Thermal correction to Gibbs Free Energy 0.064397 Eh
Sum of electronic and zero-point Energies -1339.120287 Eh
Sum of electronic and thermal Energies -1339.108168 Eh
Sum of electronic and thermal Enthalpies -1339.107224 Eh
Sum of electronic and thermal Free Energies -1339.160021 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2145 2.1131 -1.6131 4.1714

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7923 -74.1819 -75.5412 -3.5417 -5.3118 -8.6469

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