GENERAL INFO

Title: 000297200
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189147
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: -1071.53445554 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8228 -2.4092 3.7014 4.4924

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1441 -86.7332 -81.8434 -3.1434 -3.5261 3.3528

JOB |

Energies

Energy Value Units
SCF Done: -1071.53445154 Eh
Zero-point correction 0.178920 Eh
Thermal correction to Energy 0.194498 Eh
Thermal correction to Enthalpy 0.195442 Eh
Thermal correction to Gibbs Free Energy 0.134666 Eh
Sum of electronic and zero-point Energies -1071.355532 Eh
Sum of electronic and thermal Energies -1071.339953 Eh
Sum of electronic and thermal Enthalpies -1071.339009 Eh
Sum of electronic and thermal Free Energies -1071.399785 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5557 4.2200 1.4361 4.4921

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1225 -86.5272 -80.2960 -1.0254 4.6658 2.0680

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