GENERAL INFO

Title: 000251808
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154734
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H11ClO3
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: -920.304284922 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3033 0.6988 -1.2965 3.6167

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4591 -71.9044 -65.7396 6.3630 -2.6430 4.4517

JOB |

Energies

Energy Value Units
SCF Done: -920.304286665 Eh
Zero-point correction 0.167119 Eh
Thermal correction to Energy 0.178405 Eh
Thermal correction to Enthalpy 0.179349 Eh
Thermal correction to Gibbs Free Energy 0.127860 Eh
Sum of electronic and zero-point Energies -920.137168 Eh
Sum of electronic and thermal Energies -920.125882 Eh
Sum of electronic and thermal Enthalpies -920.124938 Eh
Sum of electronic and thermal Free Energies -920.176427 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4489 1.0347 -0.3433 3.6171

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6025 -73.6060 -63.7217 6.1233 1.3413 -0.1897

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