GENERAL INFO

Title: 000212009
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124232
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H17ClO
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: -1154.17016631 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5645 1.6191 0.1019 3.9163

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8749 -100.9203 -112.3143 -2.1296 -5.8325 -9.9239

JOB |

Energies

Energy Value Units
SCF Done: -1154.17016187 Eh
Zero-point correction 0.282587 Eh
Thermal correction to Energy 0.299285 Eh
Thermal correction to Enthalpy 0.300229 Eh
Thermal correction to Gibbs Free Energy 0.236660 Eh
Sum of electronic and zero-point Energies -1153.887575 Eh
Sum of electronic and thermal Energies -1153.870877 Eh
Sum of electronic and thermal Enthalpies -1153.869933 Eh
Sum of electronic and thermal Free Energies -1153.933502 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7003 1.2764 -0.1335 3.9165

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6255 -101.5924 -110.5693 0.0861 -6.0440 -9.9142

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