GENERAL INFO

Title: 000223809
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131510
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H11ClO4
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: -1071.55875085 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1811 1.1630 -0.3228 1.2205

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7867 -86.3300 -80.6301 4.3765 4.8551 -0.3102

JOB |

Energies

Energy Value Units
SCF Done: -1071.55875784 Eh
Zero-point correction 0.179370 Eh
Thermal correction to Energy 0.194554 Eh
Thermal correction to Enthalpy 0.195498 Eh
Thermal correction to Gibbs Free Energy 0.133552 Eh
Sum of electronic and zero-point Energies -1071.379387 Eh
Sum of electronic and thermal Energies -1071.364204 Eh
Sum of electronic and thermal Enthalpies -1071.363260 Eh
Sum of electronic and thermal Free Energies -1071.425206 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0015 0.2692 -1.1907 1.2207

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9241 -79.5752 -84.5100 7.4958 -3.3613 1.5070

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