GENERAL INFO

Title: 000046631
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30971
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 11 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: -920.305953344 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5807 0.2800 -3.6984 5.1554

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1650 -60.6784 -69.6871 0.9717 -2.3251 2.2448

JOB |

Energies

Energy Value Units
SCF Done: -920.305925807 Eh
Zero-point correction 0.164403 Eh
Thermal correction to Energy 0.176952 Eh
Thermal correction to Enthalpy 0.177896 Eh
Thermal correction to Gibbs Free Energy 0.124221 Eh
Sum of electronic and zero-point Energies -920.141522 Eh
Sum of electronic and thermal Energies -920.128974 Eh
Sum of electronic and thermal Enthalpies -920.128029 Eh
Sum of electronic and thermal Free Energies -920.181705 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5099 0.9566 3.6530 5.1554

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5130 -60.2523 -70.4033 -0.5130 1.3174 -1.0563

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