GENERAL INFO

Title: 000007864
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5771
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 5 Cl 1 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: -614.185492524 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7510 -2.5722 0.0189 3.7662

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.9223 -31.5172 -31.3401 -0.2010 -0.0446 0.0305

JOB |

Energies

Energy Value Units
SCF Done: -614.185505871 Eh
Zero-point correction 0.068423 Eh
Thermal correction to Energy 0.072997 Eh
Thermal correction to Enthalpy 0.073941 Eh
Thermal correction to Gibbs Free Energy 0.040705 Eh
Sum of electronic and zero-point Energies -614.117083 Eh
Sum of electronic and thermal Energies -614.112509 Eh
Sum of electronic and thermal Enthalpies -614.111565 Eh
Sum of electronic and thermal Free Energies -614.144801 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8711 2.4375 0.0226 3.7663

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.7234 -31.5265 -31.3402 0.6959 0.0490 -0.0351

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