GENERAL INFO

Title: 000246748
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151476
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C3H5ClO2
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: -727.410226182 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7472 2.3810 -2.0690 3.2416

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.9083 -38.2483 -45.0726 -5.0043 -2.8752 1.3963

JOB |

Energies

Energy Value Units
SCF Done: -727.410224491 Eh
Zero-point correction 0.079220 Eh
Thermal correction to Energy 0.085969 Eh
Thermal correction to Enthalpy 0.086913 Eh
Thermal correction to Gibbs Free Energy 0.046163 Eh
Sum of electronic and zero-point Energies -727.331005 Eh
Sum of electronic and thermal Energies -727.324256 Eh
Sum of electronic and thermal Enthalpies -727.323312 Eh
Sum of electronic and thermal Free Energies -727.364061 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6111 3.1389 0.5305 3.2416

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.3631 -39.9017 -42.1543 1.5765 -5.1949 -3.6292

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