GENERAL INFO

Title: 000029037
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22669
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: -997.414050342 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2263 -1.3545 -0.8563 1.6184

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0139 -78.1516 -87.5280 -10.4230 4.8116 1.6137

JOB |

Energies

Energy Value Units
SCF Done: -997.414068012 Eh
Zero-point correction 0.184369 Eh
Thermal correction to Energy 0.198076 Eh
Thermal correction to Enthalpy 0.199020 Eh
Thermal correction to Gibbs Free Energy 0.143666 Eh
Sum of electronic and zero-point Energies -997.229699 Eh
Sum of electronic and thermal Energies -997.215992 Eh
Sum of electronic and thermal Enthalpies -997.215048 Eh
Sum of electronic and thermal Free Energies -997.270402 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9005 0.9889 0.9107 1.6181

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6405 -69.0841 -87.4852 3.5141 -4.9475 -0.5363

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