GENERAL INFO

Title: 000273616
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170440
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11ClO3
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: -1072.49123771 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3555 -0.5032 1.8610 5.6919

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6055 -87.6098 -91.1164 -4.3689 4.8785 -3.4120

JOB |

Energies

Energy Value Units
SCF Done: -1072.49119009 Eh
Zero-point correction 0.188826 Eh
Thermal correction to Energy 0.203220 Eh
Thermal correction to Enthalpy 0.204165 Eh
Thermal correction to Gibbs Free Energy 0.146366 Eh
Sum of electronic and zero-point Energies -1072.302364 Eh
Sum of electronic and thermal Energies -1072.287970 Eh
Sum of electronic and thermal Enthalpies -1072.287026 Eh
Sum of electronic and thermal Free Energies -1072.344824 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2883 -0.3026 -2.0843 5.6922

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4209 -86.9847 -91.5770 4.0980 -4.4941 -4.3508

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