GENERAL INFO

Title: 000243402
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147722
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H13ClO4
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: -1034.66519046 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6833 2.7030 -0.8151 3.8949

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8533 -73.5341 -77.4491 -15.2081 3.3613 3.6795

JOB |

Energies

Energy Value Units
SCF Done: -1034.66515877 Eh
Zero-point correction 0.197771 Eh
Thermal correction to Energy 0.212744 Eh
Thermal correction to Enthalpy 0.213688 Eh
Thermal correction to Gibbs Free Energy 0.150583 Eh
Sum of electronic and zero-point Energies -1034.467387 Eh
Sum of electronic and thermal Energies -1034.452415 Eh
Sum of electronic and thermal Enthalpies -1034.451470 Eh
Sum of electronic and thermal Free Energies -1034.514575 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7676 1.8546 -2.0171 3.8946

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9644 -67.5191 -81.5775 -9.2937 9.6433 0.6728

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