GENERAL INFO

Title: 000046632
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30974
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 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: -1036.64316765 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7047 1.3930 -0.3824 3.9764

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8405 -91.6373 -82.8841 5.5158 -1.6096 2.2678

JOB |

Energies

Energy Value Units
SCF Done: -1036.64314718 Eh
Zero-point correction 0.214311 Eh
Thermal correction to Energy 0.226963 Eh
Thermal correction to Enthalpy 0.227907 Eh
Thermal correction to Gibbs Free Energy 0.172232 Eh
Sum of electronic and zero-point Energies -1036.428836 Eh
Sum of electronic and thermal Energies -1036.416185 Eh
Sum of electronic and thermal Enthalpies -1036.415240 Eh
Sum of electronic and thermal Free Energies -1036.470915 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6592 -1.5548 0.0581 3.9762

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5370 -92.7294 -82.3324 -5.5378 0.2255 0.1551

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