GENERAL INFO

Title: 000093128
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59552
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 25 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: -1347.28524666 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6205 -1.4614 0.0650 4.8465

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.1058 -136.6150 -134.9580 6.6578 0.3818 0.0318

JOB |

Energies

Energy Value Units
SCF Done: -1347.28515193 Eh
Zero-point correction 0.383596 Eh
Thermal correction to Energy 0.407130 Eh
Thermal correction to Enthalpy 0.408074 Eh
Thermal correction to Gibbs Free Energy 0.326971 Eh
Sum of electronic and zero-point Energies -1346.901556 Eh
Sum of electronic and thermal Energies -1346.878022 Eh
Sum of electronic and thermal Enthalpies -1346.877078 Eh
Sum of electronic and thermal Free Energies -1346.958181 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5871 -1.5365 -0.2819 4.8458

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.9561 -136.3760 -135.1184 -6.2261 -1.3513 -0.5450

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