GENERAL INFO

Title: 000088586
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56408
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 27 Cl 1 O 1
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: -1198.18935534 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7413 -2.6378 0.6045 3.2180

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.6666 -118.1348 -123.1363 21.4504 -1.7634 -3.4844

JOB |

Energies

Energy Value Units
SCF Done: -1198.18935009 Eh
Zero-point correction 0.399410 Eh
Thermal correction to Energy 0.420920 Eh
Thermal correction to Enthalpy 0.421864 Eh
Thermal correction to Gibbs Free Energy 0.343963 Eh
Sum of electronic and zero-point Energies -1197.789940 Eh
Sum of electronic and thermal Energies -1197.768430 Eh
Sum of electronic and thermal Enthalpies -1197.767486 Eh
Sum of electronic and thermal Free Energies -1197.845387 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7292 1.9865 1.8488 3.2178

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3388 -122.5022 -118.9827 17.0976 11.7583 3.7982

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