GENERAL INFO

Title: 000225194
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134814
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: -1226.13432162 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6696 -0.8578 -2.0218 3.4569

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3799 -109.9269 -106.0343 2.3957 1.3655 -3.3449

JOB |

Energies

Energy Value Units
SCF Done: -1226.13424920 Eh
Zero-point correction 0.250478 Eh
Thermal correction to Energy 0.266895 Eh
Thermal correction to Enthalpy 0.267839 Eh
Thermal correction to Gibbs Free Energy 0.203824 Eh
Sum of electronic and zero-point Energies -1225.883771 Eh
Sum of electronic and thermal Energies -1225.867355 Eh
Sum of electronic and thermal Enthalpies -1225.866410 Eh
Sum of electronic and thermal Free Energies -1225.930425 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5906 -2.0792 -0.9534 3.4559

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8513 -111.4430 -104.3429 0.7600 -0.6903 0.2136

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