GENERAL INFO

Title: 000134753
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70327
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 17 Cl 1 O 3
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: -999.979524207 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0889 -0.8043 3.9043 4.1323

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6558 -82.4431 -80.0355 -1.0176 -2.4584 1.4376

JOB |

Energies

Energy Value Units
SCF Done: -999.979543151 Eh
Zero-point correction 0.245181 Eh
Thermal correction to Energy 0.260738 Eh
Thermal correction to Enthalpy 0.261682 Eh
Thermal correction to Gibbs Free Energy 0.199297 Eh
Sum of electronic and zero-point Energies -999.734362 Eh
Sum of electronic and thermal Energies -999.718806 Eh
Sum of electronic and thermal Enthalpies -999.717861 Eh
Sum of electronic and thermal Free Energies -999.780246 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1263 -0.0843 3.9749 4.1322

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9312 -81.7508 -80.4250 -0.2306 -0.3407 2.2598

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