GENERAL INFO

Title: 000116723
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89816
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 34 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: -817.557752302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9559 0.0368 1.7053 1.9553

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0891 -119.7176 -129.8459 0.9598 4.4889 1.5236

JOB |

Energies

Energy Value Units
SCF Done: -817.557667188 Eh
Zero-point correction 0.476898 Eh
Thermal correction to Energy 0.501102 Eh
Thermal correction to Enthalpy 0.502046 Eh
Thermal correction to Gibbs Free Energy 0.421919 Eh
Sum of electronic and zero-point Energies -817.080770 Eh
Sum of electronic and thermal Energies -817.056565 Eh
Sum of electronic and thermal Enthalpies -817.055621 Eh
Sum of electronic and thermal Free Energies -817.135748 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9097 0.5753 -1.6322 1.9552

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7330 -122.0875 -127.5637 0.9988 -4.0888 4.2225

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