GENERAL INFO

Title: 000157891
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94796
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -884.431444891 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1913 1.8006 -0.4067 2.8652

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0631 -66.3625 -72.9707 6.3786 -2.0994 -2.5817

JOB |

Energies

Energy Value Units
SCF Done: -884.431451816 Eh
Zero-point correction 0.189609 Eh
Thermal correction to Energy 0.202266 Eh
Thermal correction to Enthalpy 0.203210 Eh
Thermal correction to Gibbs Free Energy 0.149000 Eh
Sum of electronic and zero-point Energies -884.241843 Eh
Sum of electronic and thermal Energies -884.229186 Eh
Sum of electronic and thermal Enthalpies -884.228241 Eh
Sum of electronic and thermal Free Energies -884.282452 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0553 -0.5836 1.9091 2.8652

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9486 -71.3626 -69.1660 3.4719 -5.5393 -3.7208

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