GENERAL INFO

Title: 000151137
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99463
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 3 Cl 1 O 3
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: -801.353224123 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6203 1.8013 0.0213 3.1798

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.8617 -54.4548 -44.5479 -4.3364 -0.0064 -0.0045

JOB |

Energies

Energy Value Units
SCF Done: -801.353238070 Eh
Zero-point correction 0.059450 Eh
Thermal correction to Energy 0.066874 Eh
Thermal correction to Enthalpy 0.067818 Eh
Thermal correction to Gibbs Free Energy 0.025688 Eh
Sum of electronic and zero-point Energies -801.293788 Eh
Sum of electronic and thermal Energies -801.286364 Eh
Sum of electronic and thermal Enthalpies -801.285420 Eh
Sum of electronic and thermal Free Energies -801.327550 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5313 -1.9244 0.0198 3.1798

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.2513 -54.8851 -44.5480 -2.9943 -0.0125 -0.0121

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