GENERAL INFO

Title: 000012751
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10578
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: -729.576783323 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8684 0.2898 0.9214 3.9872

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.2356 -50.7561 -46.4061 -2.8089 -0.8373 -2.9727

JOB |

Energies

Energy Value Units
SCF Done: -729.576759359 Eh
Zero-point correction 0.109975 Eh
Thermal correction to Energy 0.116716 Eh
Thermal correction to Enthalpy 0.117660 Eh
Thermal correction to Gibbs Free Energy 0.078419 Eh
Sum of electronic and zero-point Energies -729.466784 Eh
Sum of electronic and thermal Energies -729.460043 Eh
Sum of electronic and thermal Enthalpies -729.459099 Eh
Sum of electronic and thermal Free Energies -729.498340 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8522 -3.4288 0.8422 3.9871

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.0153 -55.3278 -45.2652 2.5143 1.2552 -0.9839

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