GENERAL INFO

Title: 000113937
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87352
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: -1073.71150016 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6823 2.6241 -0.1210 3.7544

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3776 -84.6990 -85.2558 11.3288 -0.2545 -1.8250

JOB |

Energies

Energy Value Units
SCF Done: -1073.71150519 Eh
Zero-point correction 0.211568 Eh
Thermal correction to Energy 0.226251 Eh
Thermal correction to Enthalpy 0.227195 Eh
Thermal correction to Gibbs Free Energy 0.169011 Eh
Sum of electronic and zero-point Energies -1073.499937 Eh
Sum of electronic and thermal Energies -1073.485254 Eh
Sum of electronic and thermal Enthalpies -1073.484310 Eh
Sum of electronic and thermal Free Energies -1073.542494 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8118 0.7168 2.3824 3.7545

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7295 -84.3568 -86.7923 2.4135 12.5412 2.0198

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