GENERAL INFO

Title: 000123550
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91226
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 11 Cl 1 O 2
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: -845.181377891 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2801 -0.5649 -0.0109 3.3285

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4983 -66.9091 -59.4511 2.4235 -0.0991 0.1503

JOB |

Energies

Energy Value Units
SCF Done: -845.181379615 Eh
Zero-point correction 0.162644 Eh
Thermal correction to Energy 0.173999 Eh
Thermal correction to Enthalpy 0.174943 Eh
Thermal correction to Gibbs Free Energy 0.122612 Eh
Sum of electronic and zero-point Energies -845.018736 Eh
Sum of electronic and thermal Energies -845.007380 Eh
Sum of electronic and thermal Enthalpies -845.006436 Eh
Sum of electronic and thermal Free Energies -845.058768 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2546 -0.6971 0.0125 3.3285

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8092 -66.8231 -59.4482 -2.4898 -0.0191 0.0523

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