GENERAL INFO

Title: 000188829
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117503
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 21 Cl 1 O 2
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: -1269.73571574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3023 1.4915 1.0687 2.9440

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.1918 -118.6376 -130.1314 -2.2574 9.9585 -2.6652

JOB |

Energies

Energy Value Units
SCF Done: -1269.73568886 Eh
Zero-point correction 0.334295 Eh
Thermal correction to Energy 0.355812 Eh
Thermal correction to Enthalpy 0.356757 Eh
Thermal correction to Gibbs Free Energy 0.280871 Eh
Sum of electronic and zero-point Energies -1269.401394 Eh
Sum of electronic and thermal Energies -1269.379876 Eh
Sum of electronic and thermal Enthalpies -1269.378932 Eh
Sum of electronic and thermal Free Energies -1269.454818 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3881 1.3171 1.1073 2.9434

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.9334 -118.5357 -129.1617 0.8792 9.4567 -3.9002

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