GENERAL INFO

Title: 000088682
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56303
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 7 Cl 1 O 1
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: -729.550866943 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6781 2.0516 0.0164 3.3737

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.4099 -50.2230 -48.9976 4.9472 0.0689 -0.0283

JOB |

Energies

Energy Value Units
SCF Done: -729.550853108 Eh
Zero-point correction 0.107127 Eh
Thermal correction to Energy 0.115299 Eh
Thermal correction to Enthalpy 0.116243 Eh
Thermal correction to Gibbs Free Energy 0.073023 Eh
Sum of electronic and zero-point Energies -729.443726 Eh
Sum of electronic and thermal Energies -729.435554 Eh
Sum of electronic and thermal Enthalpies -729.434610 Eh
Sum of electronic and thermal Free Energies -729.477830 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5990 -2.1509 0.0050 3.3736

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.8906 -50.0544 -48.9971 -5.9256 0.0087 0.0089

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