GENERAL INFO

Title: 000012128
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6627
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: -846.336406100 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8408 2.2429 -3.2804 4.0619

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1856 -65.0427 -61.2269 0.9911 1.8118 3.9648

JOB |

Energies

Energy Value Units
SCF Done: -846.336422557 Eh
Zero-point correction 0.184044 Eh
Thermal correction to Energy 0.195946 Eh
Thermal correction to Enthalpy 0.196890 Eh
Thermal correction to Gibbs Free Energy 0.144093 Eh
Sum of electronic and zero-point Energies -846.152379 Eh
Sum of electronic and thermal Energies -846.140477 Eh
Sum of electronic and thermal Enthalpies -846.139533 Eh
Sum of electronic and thermal Free Energies -846.192330 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3033 -2.5816 3.1210 4.0617

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.3502 -64.2194 -60.1461 0.4956 -2.1300 2.2023

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