GENERAL INFO

Title: 000034609
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28019
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 11 Cl 1 O 1
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: -770.032899411 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8363 0.0133 1.5596 1.7698

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5182 -54.5691 -52.8828 0.0259 6.5070 -0.0314

JOB |

Energies

Energy Value Units
SCF Done: -770.033009206 Eh
Zero-point correction 0.161873 Eh
Thermal correction to Energy 0.169963 Eh
Thermal correction to Enthalpy 0.170908 Eh
Thermal correction to Gibbs Free Energy 0.129159 Eh
Sum of electronic and zero-point Energies -769.871136 Eh
Sum of electronic and thermal Energies -769.863046 Eh
Sum of electronic and thermal Enthalpies -769.862102 Eh
Sum of electronic and thermal Free Energies -769.903850 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6211 -0.0102 1.6573 1.7699

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2873 -54.5670 -50.9880 -0.0336 -3.8622 0.0241

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