GENERAL INFO

Title: 000228732
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142144
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H15ClO3
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: -1036.83680354 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7246 1.9682 -1.6892 2.6930

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1420 -88.5850 -86.5486 -0.0018 4.2958 -3.1715

JOB |

Energies

Energy Value Units
SCF Done: -1036.83682804 Eh
Zero-point correction 0.226125 Eh
Thermal correction to Energy 0.242274 Eh
Thermal correction to Enthalpy 0.243218 Eh
Thermal correction to Gibbs Free Energy 0.177960 Eh
Sum of electronic and zero-point Energies -1036.610703 Eh
Sum of electronic and thermal Energies -1036.594554 Eh
Sum of electronic and thermal Enthalpies -1036.593610 Eh
Sum of electronic and thermal Free Energies -1036.658868 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7162 -1.7672 -1.9015 2.6929

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0273 -88.7859 -86.3216 0.6069 -4.1877 2.9493

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