GENERAL INFO

Title: 000062324
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44411
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 5 Cl 1 O 1
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: -652.280850075 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0466 -1.8124 -0.0061 3.5449

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.1564 -39.4571 -35.7089 0.9610 0.0219 -0.0314

JOB |

Energies

Energy Value Units
SCF Done: -652.280839117 Eh
Zero-point correction 0.074138 Eh
Thermal correction to Energy 0.080272 Eh
Thermal correction to Enthalpy 0.081216 Eh
Thermal correction to Gibbs Free Energy 0.043694 Eh
Sum of electronic and zero-point Energies -652.206701 Eh
Sum of electronic and thermal Energies -652.200567 Eh
Sum of electronic and thermal Enthalpies -652.199623 Eh
Sum of electronic and thermal Free Energies -652.237146 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7912 -2.1856 0.0007 3.5451

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.4354 -39.7114 -35.7085 -1.4190 0.0003 -0.0043

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