GENERAL INFO

Title: 000196408
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118002
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 30 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: -815.090798893 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3239 1.9679 -0.6219 2.4520

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5772 -125.5042 -117.3807 -10.4528 3.0158 2.4565

JOB |

Energies

Energy Value Units
SCF Done: -815.090816972 Eh
Zero-point correction 0.431653 Eh
Thermal correction to Energy 0.456685 Eh
Thermal correction to Enthalpy 0.457630 Eh
Thermal correction to Gibbs Free Energy 0.370402 Eh
Sum of electronic and zero-point Energies -814.659164 Eh
Sum of electronic and thermal Energies -814.634132 Eh
Sum of electronic and thermal Enthalpies -814.633187 Eh
Sum of electronic and thermal Free Energies -814.720415 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3415 -2.0520 -0.0383 2.4519

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4640 -125.7475 -116.7073 11.3978 0.4764 -0.2408

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