GENERAL INFO

Title: 000198749
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119205
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 28 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: -813.968295041 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1415 0.2019 -1.8231 1.8397

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3415 -122.3473 -114.1232 -0.5031 5.4509 2.5250

JOB |

Energies

Energy Value Units
SCF Done: -813.968286961 Eh
Zero-point correction 0.411413 Eh
Thermal correction to Energy 0.433420 Eh
Thermal correction to Enthalpy 0.434364 Eh
Thermal correction to Gibbs Free Energy 0.357405 Eh
Sum of electronic and zero-point Energies -813.556874 Eh
Sum of electronic and thermal Energies -813.534867 Eh
Sum of electronic and thermal Enthalpies -813.533923 Eh
Sum of electronic and thermal Free Energies -813.610882 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1498 0.0536 -1.8328 1.8397

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2828 -121.8924 -114.6881 -0.0707 5.5113 3.2753

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