GENERAL INFO

Title: 000123551
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91225
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: -884.431645213 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7778 1.2885 1.5895 2.7106

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5954 -70.2191 -69.5179 4.1482 3.1662 4.2057

JOB |

Energies

Energy Value Units
SCF Done: -884.431682357 Eh
Zero-point correction 0.189601 Eh
Thermal correction to Energy 0.201356 Eh
Thermal correction to Enthalpy 0.202300 Eh
Thermal correction to Gibbs Free Energy 0.151009 Eh
Sum of electronic and zero-point Energies -884.242081 Eh
Sum of electronic and thermal Energies -884.230327 Eh
Sum of electronic and thermal Enthalpies -884.229382 Eh
Sum of electronic and thermal Free Energies -884.280673 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5907 -0.7443 -2.0642 2.7102

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5887 -72.2172 -69.0682 1.9901 4.3669 3.4459

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