GENERAL INFO

Title: 000239557
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153861
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15ClO4
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: -1226.13044999 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3978 -0.7728 0.4138 1.6500

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8847 -92.1533 -112.3774 -3.6478 -1.5611 -7.1813

JOB |

Energies

Energy Value Units
SCF Done: -1226.13044596 Eh
Zero-point correction 0.251490 Eh
Thermal correction to Energy 0.268392 Eh
Thermal correction to Enthalpy 0.269336 Eh
Thermal correction to Gibbs Free Energy 0.205216 Eh
Sum of electronic and zero-point Energies -1225.878956 Eh
Sum of electronic and thermal Energies -1225.862054 Eh
Sum of electronic and thermal Enthalpies -1225.861110 Eh
Sum of electronic and thermal Free Energies -1225.925230 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4724 -0.6782 -0.3039 1.6493

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7050 -93.6062 -111.2043 5.6289 -0.5714 7.8780

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