GENERAL INFO

Title: 000091594
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58981
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: -652.229168455 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7925 0.7438 1.4329 1.7985

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.5710 -35.8128 -34.6231 -0.3986 5.1874 -3.6262

JOB |

Energies

Energy Value Units
SCF Done: -652.229158148 Eh
Zero-point correction 0.073772 Eh
Thermal correction to Energy 0.079978 Eh
Thermal correction to Enthalpy 0.080922 Eh
Thermal correction to Gibbs Free Energy 0.043478 Eh
Sum of electronic and zero-point Energies -652.155387 Eh
Sum of electronic and thermal Energies -652.149180 Eh
Sum of electronic and thermal Enthalpies -652.148236 Eh
Sum of electronic and thermal Free Energies -652.185680 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8297 0.0993 1.5925 1.7984

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.7953 -32.8699 -37.5896 -1.9630 5.3734 -2.9975

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