GENERAL INFO

Title: 000112780
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94290
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 28 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: -926.197275643 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1323 0.0053 0.0005 0.1324

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9521 -134.8830 -120.8741 -0.3988 -0.0110 -0.2292

JOB |

Energies

Energy Value Units
SCF Done: -926.197277917 Eh
Zero-point correction 0.412976 Eh
Thermal correction to Energy 0.438234 Eh
Thermal correction to Enthalpy 0.439178 Eh
Thermal correction to Gibbs Free Energy 0.352351 Eh
Sum of electronic and zero-point Energies -925.784302 Eh
Sum of electronic and thermal Energies -925.759044 Eh
Sum of electronic and thermal Enthalpies -925.758100 Eh
Sum of electronic and thermal Free Energies -925.844927 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1323 -0.0050 0.0005 0.1324

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9749 -134.8847 -120.8703 -0.5068 -0.0097 0.0105

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