GENERAL INFO

Title: 000014065
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9582
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 13 Cl 1 O 3
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: -997.641269970 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4175 -0.5146 -0.0955 4.4484

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6574 -87.4732 -75.6117 -6.9715 0.2379 0.1820

JOB |

Energies

Energy Value Units
SCF Done: -997.641276862 Eh
Zero-point correction 0.199209 Eh
Thermal correction to Energy 0.213058 Eh
Thermal correction to Enthalpy 0.214002 Eh
Thermal correction to Gibbs Free Energy 0.155748 Eh
Sum of electronic and zero-point Energies -997.442068 Eh
Sum of electronic and thermal Energies -997.428219 Eh
Sum of electronic and thermal Enthalpies -997.427275 Eh
Sum of electronic and thermal Free Energies -997.485529 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4364 0.3186 0.0747 4.4485

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3212 -88.0537 -75.6079 7.6010 0.0574 -0.0891

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