GENERAL INFO

Title: 000228702
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142171
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H17ClO3
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: -1190.28717524 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1051 -0.2300 1.3739 1.3970

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3712 -103.2710 -111.9454 0.3276 -8.8481 -6.9212

JOB |

Energies

Energy Value Units
SCF Done: -1190.28715531 Eh
Zero-point correction 0.273010 Eh
Thermal correction to Energy 0.290469 Eh
Thermal correction to Enthalpy 0.291414 Eh
Thermal correction to Gibbs Free Energy 0.225354 Eh
Sum of electronic and zero-point Energies -1190.014146 Eh
Sum of electronic and thermal Energies -1189.996686 Eh
Sum of electronic and thermal Enthalpies -1189.995742 Eh
Sum of electronic and thermal Free Energies -1190.061801 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0409 -0.2085 -1.3810 1.3973

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6284 -102.5451 -108.9423 6.3689 9.9691 -2.7448

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