GENERAL INFO

Title: 000163953
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100769
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -883.296934283 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2183 2.4177 1.5656 5.1079

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1158 -113.0991 -112.6378 -13.7767 -3.4375 5.7663

JOB |

Energies

Energy Value Units
SCF Done: -883.296929277 Eh
Zero-point correction 0.317340 Eh
Thermal correction to Energy 0.336900 Eh
Thermal correction to Enthalpy 0.337845 Eh
Thermal correction to Gibbs Free Energy 0.272082 Eh
Sum of electronic and zero-point Energies -882.979589 Eh
Sum of electronic and thermal Energies -882.960029 Eh
Sum of electronic and thermal Enthalpies -882.959085 Eh
Sum of electronic and thermal Free Energies -883.024847 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1243 -2.6527 -1.4286 5.1076

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1795 -115.0284 -112.3342 14.9454 3.0847 6.0402

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