GENERAL INFO

Title: 000246989
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151281
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H11ClO2
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: -845.181667072 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2622 -1.6642 -2.5332 3.2833

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.2099 -65.3818 -62.1582 2.0517 -6.5468 0.4840

JOB |

Energies

Energy Value Units
SCF Done: -845.181672972 Eh
Zero-point correction 0.162658 Eh
Thermal correction to Energy 0.173679 Eh
Thermal correction to Enthalpy 0.174623 Eh
Thermal correction to Gibbs Free Energy 0.124600 Eh
Sum of electronic and zero-point Energies -845.019015 Eh
Sum of electronic and thermal Energies -845.007994 Eh
Sum of electronic and thermal Enthalpies -845.007050 Eh
Sum of electronic and thermal Free Energies -845.057073 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4831 0.1141 2.9267 3.2830

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0566 -62.3217 -62.2290 -6.5418 -2.8976 3.0610

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