GENERAL INFO

Title: 000014244
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9459
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: -805.938151538 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0879 0.5341 -0.0255 2.1553

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8693 -59.8181 -53.5745 5.9372 0.0719 0.0350

JOB |

Energies

Energy Value Units
SCF Done: -805.938144132 Eh
Zero-point correction 0.135380 Eh
Thermal correction to Energy 0.144994 Eh
Thermal correction to Enthalpy 0.145938 Eh
Thermal correction to Gibbs Free Energy 0.098061 Eh
Sum of electronic and zero-point Energies -805.802764 Eh
Sum of electronic and thermal Energies -805.793150 Eh
Sum of electronic and thermal Enthalpies -805.792206 Eh
Sum of electronic and thermal Free Energies -805.840083 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0776 -0.5726 0.0319 2.1553

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7887 -59.6496 -53.5764 -6.0620 -0.0225 0.0974

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