GENERAL INFO

Title: 000089365
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58113
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -994.265997271 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6266 -4.1771 -0.2600 4.2318

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3936 -73.7840 -75.0940 -7.5757 6.5114 1.5207

JOB |

Energies

Energy Value Units
SCF Done: -994.266029191 Eh
Zero-point correction 0.147271 Eh
Thermal correction to Energy 0.160434 Eh
Thermal correction to Enthalpy 0.161378 Eh
Thermal correction to Gibbs Free Energy 0.104717 Eh
Sum of electronic and zero-point Energies -994.118758 Eh
Sum of electronic and thermal Energies -994.105595 Eh
Sum of electronic and thermal Enthalpies -994.104651 Eh
Sum of electronic and thermal Free Energies -994.161312 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6707 -4.0773 -0.9118 4.2315

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3911 -72.5885 -74.7850 -8.4052 5.0328 1.6649

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