GENERAL INFO

Title: 000081578
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52894
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 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: -997.399559198 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8996 -1.5928 -0.6584 3.3732

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1484 -92.1548 -79.9276 3.5226 11.4752 -1.4212

JOB |

Energies

Energy Value Units
SCF Done: -997.399542409 Eh
Zero-point correction 0.186616 Eh
Thermal correction to Energy 0.199250 Eh
Thermal correction to Enthalpy 0.200194 Eh
Thermal correction to Gibbs Free Energy 0.145732 Eh
Sum of electronic and zero-point Energies -997.212927 Eh
Sum of electronic and thermal Energies -997.200293 Eh
Sum of electronic and thermal Enthalpies -997.199348 Eh
Sum of electronic and thermal Free Energies -997.253810 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0865 0.7432 1.1395 3.3730

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3220 -88.4103 -81.9257 1.2153 -11.8976 -4.1558

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