GENERAL INFO

Title: 000010928
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6276
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: -727.417986441 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8357 0.1794 0.0009 3.8399

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.6526 -46.1817 -40.9107 -2.5003 0.0012 0.0013

JOB |

Energies

Energy Value Units
SCF Done: -727.417995232 Eh
Zero-point correction 0.078423 Eh
Thermal correction to Energy 0.085439 Eh
Thermal correction to Enthalpy 0.086383 Eh
Thermal correction to Gibbs Free Energy 0.046305 Eh
Sum of electronic and zero-point Energies -727.339573 Eh
Sum of electronic and thermal Energies -727.332556 Eh
Sum of electronic and thermal Enthalpies -727.331612 Eh
Sum of electronic and thermal Free Energies -727.371690 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8250 -0.3381 -0.0004 3.8399

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.7899 -46.8471 -40.9106 2.1347 0.0013 -0.0024

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