GENERAL INFO

Title: 000155622
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95936
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: -652.223036490 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6540 -1.9357 0.6468 3.3480

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.7866 -40.2319 -34.0955 -1.5472 -1.0511 0.4692

JOB |

Energies

Energy Value Units
SCF Done: -652.223040892 Eh
Zero-point correction 0.073983 Eh
Thermal correction to Energy 0.079644 Eh
Thermal correction to Enthalpy 0.080589 Eh
Thermal correction to Gibbs Free Energy 0.044689 Eh
Sum of electronic and zero-point Energies -652.149058 Eh
Sum of electronic and thermal Energies -652.143396 Eh
Sum of electronic and thermal Enthalpies -652.142452 Eh
Sum of electronic and thermal Free Energies -652.178352 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5657 -2.0374 0.6895 3.3480

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.1076 -40.3464 -34.1214 -2.2229 -0.5083 1.0206

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