GENERAL INFO

Title: 000100159
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82164
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: -883.308657688 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9492 5.6445 5.9099 9.0765

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1102 -112.7857 -116.4817 8.2163 4.0729 -5.8876

JOB |

Energies

Energy Value Units
SCF Done: -883.308718277 Eh
Zero-point correction 0.320464 Eh
Thermal correction to Energy 0.339357 Eh
Thermal correction to Enthalpy 0.340301 Eh
Thermal correction to Gibbs Free Energy 0.274113 Eh
Sum of electronic and zero-point Energies -882.988255 Eh
Sum of electronic and thermal Energies -882.969361 Eh
Sum of electronic and thermal Enthalpies -882.968417 Eh
Sum of electronic and thermal Free Energies -883.034606 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3858 6.2352 -5.6614 9.0770

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0858 -115.9160 -115.9791 -9.7575 2.9437 6.3069

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