GENERAL INFO

Title: 000239007
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145034
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H17ClO
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: -1001.93223451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6331 -0.7836 -0.0791 3.7175

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5459 -88.0462 -94.2303 3.8434 1.5026 1.7379

JOB |

Energies

Energy Value Units
SCF Done: -1001.93225723 Eh
Zero-point correction 0.259999 Eh
Thermal correction to Energy 0.275407 Eh
Thermal correction to Enthalpy 0.276351 Eh
Thermal correction to Gibbs Free Energy 0.214998 Eh
Sum of electronic and zero-point Energies -1001.672258 Eh
Sum of electronic and thermal Energies -1001.656850 Eh
Sum of electronic and thermal Enthalpies -1001.655906 Eh
Sum of electronic and thermal Free Energies -1001.717259 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6223 -0.8379 0.0117 3.7179

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8252 -87.5473 -94.6680 3.8236 -0.0081 0.0148

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