GENERAL INFO

Title: 000298255
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187627
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H9ClO4
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: -956.178402286 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2084 1.1657 -0.0262 5.3373

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0861 -64.9575 -65.5914 -4.9302 -3.3749 -0.6143

JOB |

Energies

Energy Value Units
SCF Done: -956.178397046 Eh
Zero-point correction 0.144361 Eh
Thermal correction to Energy 0.154841 Eh
Thermal correction to Enthalpy 0.155786 Eh
Thermal correction to Gibbs Free Energy 0.108523 Eh
Sum of electronic and zero-point Energies -956.034036 Eh
Sum of electronic and thermal Energies -956.023556 Eh
Sum of electronic and thermal Enthalpies -956.022611 Eh
Sum of electronic and thermal Free Energies -956.069874 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1286 -1.4709 -0.1392 5.3372

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0673 -64.4243 -65.3712 5.0324 3.1592 -0.2977

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