GENERAL INFO

Title: 000215110
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127570
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H9ClO4
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: -1184.54788392 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4451 -4.4955 2.6033 5.3921

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5249 -105.4422 -91.4557 18.8754 -2.6300 -2.4599

JOB |

Energies

Energy Value Units
SCF Done: -1184.54787301 Eh
Zero-point correction 0.178428 Eh
Thermal correction to Energy 0.192651 Eh
Thermal correction to Enthalpy 0.193595 Eh
Thermal correction to Gibbs Free Energy 0.133924 Eh
Sum of electronic and zero-point Energies -1184.369445 Eh
Sum of electronic and thermal Energies -1184.355222 Eh
Sum of electronic and thermal Enthalpies -1184.354278 Eh
Sum of electronic and thermal Free Energies -1184.413949 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5036 4.0910 3.1743 5.3919

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2062 -93.1683 -101.3663 -12.2613 -16.1822 -2.1105

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