GENERAL INFO

Title: 000007700
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4221
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: -813.946095230 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4351 0.8054 -1.0019 2.7536

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.2730 -117.0880 -110.6454 -8.2097 6.0786 -4.5053

JOB |

Energies

Energy Value Units
SCF Done: -813.946005051 Eh
Zero-point correction 0.412520 Eh
Thermal correction to Energy 0.434081 Eh
Thermal correction to Enthalpy 0.435026 Eh
Thermal correction to Gibbs Free Energy 0.357688 Eh
Sum of electronic and zero-point Energies -813.533485 Eh
Sum of electronic and thermal Energies -813.511924 Eh
Sum of electronic and thermal Enthalpies -813.510979 Eh
Sum of electronic and thermal Free Energies -813.588317 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4187 0.9999 0.8566 2.7539

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.6871 -116.0736 -112.1751 10.0803 4.8005 5.1472

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