GENERAL INFO

Title: 000236306
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136500
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H15ClO2
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: -923.650088751 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0294 0.8748 -3.0628 4.3959

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0120 -77.0334 -73.2095 -0.9697 7.6797 -0.3244

JOB |

Energies

Energy Value Units
SCF Done: -923.650073782 Eh
Zero-point correction 0.220189 Eh
Thermal correction to Energy 0.232415 Eh
Thermal correction to Enthalpy 0.233359 Eh
Thermal correction to Gibbs Free Energy 0.181669 Eh
Sum of electronic and zero-point Energies -923.429885 Eh
Sum of electronic and thermal Energies -923.417659 Eh
Sum of electronic and thermal Enthalpies -923.416715 Eh
Sum of electronic and thermal Free Energies -923.468405 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2781 -2.8412 0.7108 4.3959

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2829 -72.1907 -76.1488 5.6626 -2.6886 -2.0550

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