GENERAL INFO

Title: 000208796
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121836
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 23 Cl 1 O 3
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: -1346.11529658 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5722 0.4266 -4.7837 5.9856

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.1012 -125.2799 -132.4278 6.4000 1.6312 -4.7743

JOB |

Energies

Energy Value Units
SCF Done: -1346.11523724 Eh
Zero-point correction 0.361923 Eh
Thermal correction to Energy 0.384418 Eh
Thermal correction to Enthalpy 0.385363 Eh
Thermal correction to Gibbs Free Energy 0.307072 Eh
Sum of electronic and zero-point Energies -1345.753314 Eh
Sum of electronic and thermal Energies -1345.730819 Eh
Sum of electronic and thermal Enthalpies -1345.729875 Eh
Sum of electronic and thermal Free Energies -1345.808165 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7883 -2.5905 3.8418 5.9851

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.4294 -123.2797 -136.0383 -6.1826 -6.5336 0.4445

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