GENERAL INFO

Title: 000079111
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51634
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 9 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: -805.929795420 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7395 -0.0096 0.8776 2.8767

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.9416 -58.6366 -54.3536 4.8270 0.1192 2.1075

JOB |

Energies

Energy Value Units
SCF Done: -805.929781102 Eh
Zero-point correction 0.134216 Eh
Thermal correction to Energy 0.144177 Eh
Thermal correction to Enthalpy 0.145121 Eh
Thermal correction to Gibbs Free Energy 0.097452 Eh
Sum of electronic and zero-point Energies -805.795565 Eh
Sum of electronic and thermal Energies -805.785604 Eh
Sum of electronic and thermal Enthalpies -805.784660 Eh
Sum of electronic and thermal Free Energies -805.832330 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7604 -0.0282 0.8099 2.8769

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.5741 -57.2122 -55.2773 4.7334 -1.0384 2.8161

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