GENERAL INFO

Title: 000219505
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128844
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H15ClO
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: -848.535946978 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4465 -0.8898 2.7323 3.7740

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3406 -73.8801 -71.2451 -2.8993 5.8615 1.2499

JOB |

Energies

Energy Value Units
SCF Done: -848.535921740 Eh
Zero-point correction 0.212503 Eh
Thermal correction to Energy 0.225384 Eh
Thermal correction to Enthalpy 0.226328 Eh
Thermal correction to Gibbs Free Energy 0.173066 Eh
Sum of electronic and zero-point Energies -848.323419 Eh
Sum of electronic and thermal Energies -848.310538 Eh
Sum of electronic and thermal Enthalpies -848.309594 Eh
Sum of electronic and thermal Free Energies -848.362856 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7779 2.3088 -1.0945 3.7743

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2371 -67.9025 -73.2666 4.4321 -1.0326 0.7600

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