GENERAL INFO

Title: 000016866
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12120
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 3 Cl 1 O 2
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: -726.208565019 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4991 -0.9084 -0.0005 1.0365

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.5676 -44.1518 -42.1173 -3.2483 -0.0007 -0.0020

JOB |

Energies

Energy Value Units
SCF Done: -726.208564019 Eh
Zero-point correction 0.055902 Eh
Thermal correction to Energy 0.062127 Eh
Thermal correction to Enthalpy 0.063071 Eh
Thermal correction to Gibbs Free Energy 0.025081 Eh
Sum of electronic and zero-point Energies -726.152663 Eh
Sum of electronic and thermal Energies -726.146437 Eh
Sum of electronic and thermal Enthalpies -726.145493 Eh
Sum of electronic and thermal Free Energies -726.183483 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4873 -0.9149 0.0001 1.0365

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.1961 -44.1384 -42.1173 3.7417 0.0003 0.0004

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