GENERAL INFO

Title: 000170577
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102328
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 13 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: -846.324745879 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1207 -3.7047 0.0346 3.7068

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8067 -63.1537 -62.2473 6.8988 3.3806 0.4248

JOB |

Energies

Energy Value Units
SCF Done: -846.324813820 Eh
Zero-point correction 0.184483 Eh
Thermal correction to Energy 0.196222 Eh
Thermal correction to Enthalpy 0.197166 Eh
Thermal correction to Gibbs Free Energy 0.143909 Eh
Sum of electronic and zero-point Energies -846.140331 Eh
Sum of electronic and thermal Energies -846.128592 Eh
Sum of electronic and thermal Enthalpies -846.127648 Eh
Sum of electronic and thermal Free Energies -846.180905 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5224 -3.6606 0.2573 3.7067

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.4115 -60.1180 -62.0881 6.8723 3.3021 1.1949

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