GENERAL INFO

Title: 000136925
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69190
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 20 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: -731.153596725 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9713 -1.9022 1.5957 2.6661

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5883 -92.7701 -97.7904 -1.8015 0.9303 3.3037

JOB |

Energies

Energy Value Units
SCF Done: -731.153601026 Eh
Zero-point correction 0.296438 Eh
Thermal correction to Energy 0.315273 Eh
Thermal correction to Enthalpy 0.316217 Eh
Thermal correction to Gibbs Free Energy 0.244900 Eh
Sum of electronic and zero-point Energies -730.857163 Eh
Sum of electronic and thermal Energies -730.838328 Eh
Sum of electronic and thermal Enthalpies -730.837384 Eh
Sum of electronic and thermal Free Energies -730.908701 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0086 -1.6027 -1.8767 2.6661

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5171 -96.9324 -93.6595 -1.0898 -2.1078 -3.0967

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