GENERAL INFO

Title: 000237703
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144295
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H11ClO3
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: -920.317368589 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2731 -0.7916 2.4598 2.5985

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8949 -65.1969 -67.5135 14.7404 4.2319 0.4310

JOB |

Energies

Energy Value Units
SCF Done: -920.317350874 Eh
Zero-point correction 0.166686 Eh
Thermal correction to Energy 0.178868 Eh
Thermal correction to Enthalpy 0.179812 Eh
Thermal correction to Gibbs Free Energy 0.125864 Eh
Sum of electronic and zero-point Energies -920.150665 Eh
Sum of electronic and thermal Energies -920.138483 Eh
Sum of electronic and thermal Enthalpies -920.137539 Eh
Sum of electronic and thermal Free Energies -920.191487 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2662 0.5918 -2.5161 2.5984

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9944 -63.8589 -68.2280 -14.6131 -3.7909 0.4297

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