GENERAL INFO

Title: 000239453
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153945
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H22O4
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: -922.640073763 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2884 -1.4675 -2.5661 3.2247

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8387 -112.1841 -120.0884 -2.7328 -9.2374 -2.0934

JOB |

Energies

Energy Value Units
SCF Done: -922.640088780 Eh
Zero-point correction 0.346146 Eh
Thermal correction to Energy 0.368697 Eh
Thermal correction to Enthalpy 0.369642 Eh
Thermal correction to Gibbs Free Energy 0.290067 Eh
Sum of electronic and zero-point Energies -922.293943 Eh
Sum of electronic and thermal Energies -922.271391 Eh
Sum of electronic and thermal Enthalpies -922.270447 Eh
Sum of electronic and thermal Free Energies -922.350022 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5547 -1.4863 -2.4026 3.2247

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0208 -111.1604 -120.0903 -4.1746 -9.1473 -1.3398

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