GENERAL INFO

Title: 000024062
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17877
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: -997.391355704 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5598 -0.1713 -1.4744 3.8568

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4789 -74.7434 -82.9996 -0.2049 -9.8500 -0.0635

JOB |

Energies

Energy Value Units
SCF Done: -997.391351241 Eh
Zero-point correction 0.186552 Eh
Thermal correction to Energy 0.199418 Eh
Thermal correction to Enthalpy 0.200362 Eh
Thermal correction to Gibbs Free Energy 0.142186 Eh
Sum of electronic and zero-point Energies -997.204799 Eh
Sum of electronic and thermal Energies -997.191934 Eh
Sum of electronic and thermal Enthalpies -997.190989 Eh
Sum of electronic and thermal Free Energies -997.249165 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5328 -0.2311 -1.5285 3.8562

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1169 -75.0680 -83.2898 2.8034 9.2356 -1.4152

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