GENERAL INFO

Title: 000107915
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84679
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 5 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: -727.430054205 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7886 -1.9075 -0.8051 2.2155

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.3939 -40.5067 -47.5418 -3.5305 3.0758 0.2519

JOB |

Energies

Energy Value Units
SCF Done: -727.430048111 Eh
Zero-point correction 0.078882 Eh
Thermal correction to Energy 0.085689 Eh
Thermal correction to Enthalpy 0.086634 Eh
Thermal correction to Gibbs Free Energy 0.047309 Eh
Sum of electronic and zero-point Energies -727.351166 Eh
Sum of electronic and thermal Energies -727.344359 Eh
Sum of electronic and thermal Enthalpies -727.343414 Eh
Sum of electronic and thermal Free Energies -727.382739 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8892 0.7106 -1.9010 2.2157

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.5540 -41.2734 -44.5159 -5.5733 -1.2974 -3.2206

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