GENERAL INFO

Title: 000097491
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63013
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -1073.67960343 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3992 -0.2375 1.7273 4.7321

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0356 -79.8236 -90.7498 9.2522 12.7554 -4.0547

JOB |

Energies

Energy Value Units
SCF Done: -1073.67960261 Eh
Zero-point correction 0.210924 Eh
Thermal correction to Energy 0.226525 Eh
Thermal correction to Enthalpy 0.227469 Eh
Thermal correction to Gibbs Free Energy 0.167046 Eh
Sum of electronic and zero-point Energies -1073.468679 Eh
Sum of electronic and thermal Energies -1073.453078 Eh
Sum of electronic and thermal Enthalpies -1073.452134 Eh
Sum of electronic and thermal Free Energies -1073.512557 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3497 -0.9936 -1.5769 4.7322

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0127 -76.7980 -88.3908 -8.4504 11.3344 2.2813

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