GENERAL INFO

Title: 000239438
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153959
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H23ClO2
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: -1270.91497584 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4434 0.6057 0.9250 1.8182

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2600 -128.9043 -133.2281 0.7656 -4.6512 7.3614

JOB |

Energies

Energy Value Units
SCF Done: -1270.91495217 Eh
Zero-point correction 0.360915 Eh
Thermal correction to Energy 0.381764 Eh
Thermal correction to Enthalpy 0.382708 Eh
Thermal correction to Gibbs Free Energy 0.307649 Eh
Sum of electronic and zero-point Energies -1270.554037 Eh
Sum of electronic and thermal Energies -1270.533188 Eh
Sum of electronic and thermal Enthalpies -1270.532244 Eh
Sum of electronic and thermal Free Energies -1270.607303 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5546 0.9413 0.0471 1.8180

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7348 -123.0292 -136.3164 2.1216 -5.9100 -0.0512

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