GENERAL INFO

Title: 000192683
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114525
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 26 O 4
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: -963.043614758 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3880 -4.4735 -4.6657 7.2979

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.0978 -124.6082 -135.1025 -15.6797 -7.5544 9.0140

JOB |

Energies

Energy Value Units
SCF Done: -963.043600899 Eh
Zero-point correction 0.398105 Eh
Thermal correction to Energy 0.421300 Eh
Thermal correction to Enthalpy 0.422244 Eh
Thermal correction to Gibbs Free Energy 0.342805 Eh
Sum of electronic and zero-point Energies -962.645496 Eh
Sum of electronic and thermal Energies -962.622301 Eh
Sum of electronic and thermal Enthalpies -962.621357 Eh
Sum of electronic and thermal Free Energies -962.700796 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3038 -4.4621 -4.7365 7.2979

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.8969 -124.3333 -135.3719 -16.4443 -8.2609 8.7862

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