GENERAL INFO

Title: 000071004
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46593
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: -1108.41867078 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0773 1.7054 -1.0618 2.2796

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5804 -89.1958 -88.9744 -7.1398 -3.5266 -3.8515

JOB |

Energies

Energy Value Units
SCF Done: -1108.41867344 Eh
Zero-point correction 0.164752 Eh
Thermal correction to Energy 0.179252 Eh
Thermal correction to Enthalpy 0.180196 Eh
Thermal correction to Gibbs Free Energy 0.122318 Eh
Sum of electronic and zero-point Energies -1108.253922 Eh
Sum of electronic and thermal Energies -1108.239422 Eh
Sum of electronic and thermal Enthalpies -1108.238477 Eh
Sum of electronic and thermal Free Energies -1108.296356 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9848 1.7710 1.0445 2.2797

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7685 -89.6816 -89.3093 5.8794 -2.6145 4.1465

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