GENERAL INFO

Title: 000182297
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115004
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 5 Cl 1 O 3
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: -802.564105761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2205 -2.4890 -0.6954 4.1292

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.7344 -48.7034 -46.5687 -3.4978 2.1863 0.2430

JOB |

Energies

Energy Value Units
SCF Done: -802.564094050 Eh
Zero-point correction 0.082771 Eh
Thermal correction to Energy 0.090670 Eh
Thermal correction to Enthalpy 0.091614 Eh
Thermal correction to Gibbs Free Energy 0.049077 Eh
Sum of electronic and zero-point Energies -802.481323 Eh
Sum of electronic and thermal Energies -802.473424 Eh
Sum of electronic and thermal Enthalpies -802.472480 Eh
Sum of electronic and thermal Free Energies -802.515017 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9954 -2.7219 0.8174 4.1291

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.6568 -48.4286 -46.5418 4.2909 1.5248 0.3477

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