GENERAL INFO

Title: 000176891
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105317
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: -729.561896448 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6362 -1.6660 0.2401 4.0069

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.8488 -51.5624 -46.9229 -1.7417 1.7335 0.8783

JOB |

Energies

Energy Value Units
SCF Done: -729.561873321 Eh
Zero-point correction 0.106241 Eh
Thermal correction to Energy 0.114720 Eh
Thermal correction to Enthalpy 0.115664 Eh
Thermal correction to Gibbs Free Energy 0.071798 Eh
Sum of electronic and zero-point Energies -729.455632 Eh
Sum of electronic and thermal Energies -729.447153 Eh
Sum of electronic and thermal Enthalpies -729.446209 Eh
Sum of electronic and thermal Free Energies -729.490075 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5075 -1.8633 0.5308 4.0070

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.5620 -51.6363 -47.3814 -1.0817 1.6157 1.8417

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