GENERAL INFO

Title: 000088432
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56557
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -924.892975402 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1430 0.8945 2.0416 2.5050

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0922 -118.6560 -123.0972 -2.0502 -13.7485 1.0772

JOB |

Energies

Energy Value Units
SCF Done: -924.892940616 Eh
Zero-point correction 0.386999 Eh
Thermal correction to Energy 0.412022 Eh
Thermal correction to Enthalpy 0.412967 Eh
Thermal correction to Gibbs Free Energy 0.326457 Eh
Sum of electronic and zero-point Energies -924.505941 Eh
Sum of electronic and thermal Energies -924.480918 Eh
Sum of electronic and thermal Enthalpies -924.479974 Eh
Sum of electronic and thermal Free Energies -924.566483 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1663 0.6690 2.1139 2.5053

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0342 -118.6698 -123.2311 -1.3663 -13.7271 2.2330

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