GENERAL INFO

Title: 000266571
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165803
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H11ClO
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: -770.015632521 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7162 3.5228 -1.0783 4.5772

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4852 -58.0749 -55.0841 -4.9610 2.4207 1.2671

JOB |

Energies

Energy Value Units
SCF Done: -770.015671173 Eh
Zero-point correction 0.157502 Eh
Thermal correction to Energy 0.167717 Eh
Thermal correction to Enthalpy 0.168662 Eh
Thermal correction to Gibbs Free Energy 0.119989 Eh
Sum of electronic and zero-point Energies -769.858169 Eh
Sum of electronic and thermal Energies -769.847954 Eh
Sum of electronic and thermal Enthalpies -769.847009 Eh
Sum of electronic and thermal Free Energies -769.895682 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7003 -3.6847 0.2860 4.5772

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2373 -58.5892 -54.5875 3.8952 -0.7166 0.1180

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