GENERAL INFO

Title: 000074328
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42260
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 7 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: -804.711273667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3162 1.0808 0.6150 1.2831

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.1114 -63.3738 -55.0761 -6.2548 -4.3267 -2.1828

JOB |

Energies

Energy Value Units
SCF Done: -804.711277895 Eh
Zero-point correction 0.109651 Eh
Thermal correction to Energy 0.119265 Eh
Thermal correction to Enthalpy 0.120209 Eh
Thermal correction to Gibbs Free Energy 0.073818 Eh
Sum of electronic and zero-point Energies -804.601627 Eh
Sum of electronic and thermal Energies -804.592013 Eh
Sum of electronic and thermal Enthalpies -804.591069 Eh
Sum of electronic and thermal Free Energies -804.637460 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4747 0.7786 -0.9028 1.2832

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.8962 -64.1106 -55.0857 0.4129 -5.4019 5.6079

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