GENERAL INFO

Title: 000053479
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33331
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 Cl 1 O 4
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: -1108.38031934 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6029 -4.3839 2.9005 6.3728

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3923 -88.2946 -87.1352 -8.0610 -2.8559 -2.3429

JOB |

Energies

Energy Value Units
SCF Done: -1108.38039191 Eh
Zero-point correction 0.164022 Eh
Thermal correction to Energy 0.178658 Eh
Thermal correction to Enthalpy 0.179602 Eh
Thermal correction to Gibbs Free Energy 0.121668 Eh
Sum of electronic and zero-point Energies -1108.216370 Eh
Sum of electronic and thermal Energies -1108.201734 Eh
Sum of electronic and thermal Enthalpies -1108.200790 Eh
Sum of electronic and thermal Free Energies -1108.258724 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4411 -5.8386 2.1081 6.3726

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8311 -94.5381 -88.4834 -3.6301 -1.8877 -4.4161

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