GENERAL INFO

Title: 000018523
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13455
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: -653.443011057 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3969 -2.8361 -0.0187 3.7133

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.8411 -37.2631 -37.5604 1.8738 -0.0360 -0.0229

JOB |

Energies

Energy Value Units
SCF Done: -653.442986128 Eh
Zero-point correction 0.096442 Eh
Thermal correction to Energy 0.102307 Eh
Thermal correction to Enthalpy 0.103252 Eh
Thermal correction to Gibbs Free Energy 0.066431 Eh
Sum of electronic and zero-point Energies -653.346544 Eh
Sum of electronic and thermal Energies -653.340679 Eh
Sum of electronic and thermal Enthalpies -653.339734 Eh
Sum of electronic and thermal Free Energies -653.376555 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5418 2.7068 0.0232 3.7132

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.9184 -36.8177 -37.5605 -0.4841 0.0391 -0.0260

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