GENERAL INFO

Title: 000026297
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17048
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 5 Cl 1 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: -840.622651327 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4225 -0.4851 0.0547 2.4712

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5514 -58.8833 -50.4432 -8.6447 0.1183 0.1097

JOB |

Energies

Energy Value Units
SCF Done: -840.622664893 Eh
Zero-point correction 0.086588 Eh
Thermal correction to Energy 0.094162 Eh
Thermal correction to Enthalpy 0.095106 Eh
Thermal correction to Gibbs Free Energy 0.053055 Eh
Sum of electronic and zero-point Energies -840.536077 Eh
Sum of electronic and thermal Energies -840.528503 Eh
Sum of electronic and thermal Enthalpies -840.527559 Eh
Sum of electronic and thermal Free Energies -840.569609 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4625 0.2002 0.0405 2.4709

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.6318 -60.8320 -50.4419 -8.5418 -0.0580 -0.0420

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