GENERAL INFO

Title: 000098069
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62176
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 9 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: -881.069493962 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3903 -1.8457 2.5179 3.1462

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6199 -64.6330 -60.2287 2.8880 -4.9163 -2.0597

JOB |

Energies

Energy Value Units
SCF Done: -881.069490291 Eh
Zero-point correction 0.138419 Eh
Thermal correction to Energy 0.149327 Eh
Thermal correction to Enthalpy 0.150271 Eh
Thermal correction to Gibbs Free Energy 0.099226 Eh
Sum of electronic and zero-point Energies -880.931071 Eh
Sum of electronic and thermal Energies -880.920163 Eh
Sum of electronic and thermal Enthalpies -880.919219 Eh
Sum of electronic and thermal Free Energies -880.970265 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4858 -1.3829 2.7838 3.1461

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8425 -65.2855 -60.1129 2.6256 -6.3571 -1.0927

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