GENERAL INFO

Title: 000235648
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137160
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: -1001.94641187 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6255 0.4070 -2.1092 3.3923

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9169 -84.4119 -93.9159 2.0351 4.9585 4.0530

JOB |

Energies

Energy Value Units
SCF Done: -1001.94641690 Eh
Zero-point correction 0.259249 Eh
Thermal correction to Energy 0.275228 Eh
Thermal correction to Enthalpy 0.276173 Eh
Thermal correction to Gibbs Free Energy 0.212663 Eh
Sum of electronic and zero-point Energies -1001.687168 Eh
Sum of electronic and thermal Energies -1001.671189 Eh
Sum of electronic and thermal Enthalpies -1001.670244 Eh
Sum of electronic and thermal Free Energies -1001.733754 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5794 -0.5151 -2.1424 3.3924

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8608 -84.6365 -93.9841 1.6438 -4.1088 -4.4956

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