GENERAL INFO

Title: 000272731
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171028
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H11ClO4
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: -1109.64131702 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3172 -1.9031 -2.0008 4.3162

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0897 -85.5183 -86.2250 3.9721 1.2447 -1.6085

JOB |

Energies

Energy Value Units
SCF Done: -1109.64130567 Eh
Zero-point correction 0.188375 Eh
Thermal correction to Energy 0.202388 Eh
Thermal correction to Enthalpy 0.203332 Eh
Thermal correction to Gibbs Free Energy 0.147004 Eh
Sum of electronic and zero-point Energies -1109.452931 Eh
Sum of electronic and thermal Energies -1109.438918 Eh
Sum of electronic and thermal Enthalpies -1109.437974 Eh
Sum of electronic and thermal Free Energies -1109.494302 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9695 0.0071 -1.6949 4.3163

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9873 -84.1898 -85.8224 -1.8181 -0.5700 0.8049

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