GENERAL INFO

Title: 000079312
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51454
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 10 Cl 2 O 1
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: -1191.34732354 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3334 -0.8663 0.3771 1.0019

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6202 -66.2153 -58.8124 2.6823 -0.5358 -1.4226

JOB |

Energies

Energy Value Units
SCF Done: -1191.34729722 Eh
Zero-point correction 0.144590 Eh
Thermal correction to Energy 0.154499 Eh
Thermal correction to Enthalpy 0.155443 Eh
Thermal correction to Gibbs Free Energy 0.108917 Eh
Sum of electronic and zero-point Energies -1191.202707 Eh
Sum of electronic and thermal Energies -1191.192799 Eh
Sum of electronic and thermal Enthalpies -1191.191854 Eh
Sum of electronic and thermal Free Energies -1191.238380 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0665 -0.9157 -0.4011 1.0019

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2529 -68.3172 -58.6955 -4.4965 -0.2993 1.2062

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