GENERAL INFO

Title: 000000300
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5165
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 3 Cl 1 O 2
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: -688.171352216 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1354 2.2536 0.0222 3.1047

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.6823 -39.1942 -34.7470 2.2572 0.0417 0.0425

JOB |

Energies

Energy Value Units
SCF Done: -688.171352951 Eh
Zero-point correction 0.051017 Eh
Thermal correction to Energy 0.056452 Eh
Thermal correction to Enthalpy 0.057396 Eh
Thermal correction to Gibbs Free Energy 0.020930 Eh
Sum of electronic and zero-point Energies -688.120336 Eh
Sum of electronic and thermal Energies -688.114901 Eh
Sum of electronic and thermal Enthalpies -688.113956 Eh
Sum of electronic and thermal Free Energies -688.150423 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0890 -2.2968 0.0196 3.1047

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.8967 -39.3474 -34.7471 1.2396 -0.0254 -0.0526

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