GENERAL INFO

Title: 000075727
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47833
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 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: -766.638449059 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3645 0.3044 1.3641 3.6432

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.1877 -52.1774 -46.5392 -4.7382 1.0125 -0.9340

JOB |

Energies

Energy Value Units
SCF Done: -766.638436323 Eh
Zero-point correction 0.108770 Eh
Thermal correction to Energy 0.115862 Eh
Thermal correction to Enthalpy 0.116806 Eh
Thermal correction to Gibbs Free Energy 0.076262 Eh
Sum of electronic and zero-point Energies -766.529666 Eh
Sum of electronic and thermal Energies -766.522574 Eh
Sum of electronic and thermal Enthalpies -766.521630 Eh
Sum of electronic and thermal Free Energies -766.562174 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3431 -0.2841 1.4199 3.6432

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.3665 -52.1809 -46.5253 -4.5755 -1.4777 1.1754

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