GENERAL INFO

Title: 000031370
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19262
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 7 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: -653.465629241 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7507 1.8429 0.2457 2.0050

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.8430 -37.1763 -37.6255 -3.4021 -1.0904 -1.0733

JOB |

Energies

Energy Value Units
SCF Done: -653.465637687 Eh
Zero-point correction 0.097185 Eh
Thermal correction to Energy 0.103568 Eh
Thermal correction to Enthalpy 0.104513 Eh
Thermal correction to Gibbs Free Energy 0.067013 Eh
Sum of electronic and zero-point Energies -653.368452 Eh
Sum of electronic and thermal Energies -653.362069 Eh
Sum of electronic and thermal Enthalpies -653.361125 Eh
Sum of electronic and thermal Free Energies -653.398624 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7890 -1.8160 -0.3157 2.0050

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.1312 -37.3307 -37.6328 4.2242 1.1067 -1.0325

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