GENERAL INFO

Title: 000124775
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90603
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: -883.385401216 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0066 1.9063 2.1029 2.8383

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3518 -109.1922 -120.5495 6.6564 2.8691 -5.5631

JOB |

Energies

Energy Value Units
SCF Done: -883.385304944 Eh
Zero-point correction 0.320203 Eh
Thermal correction to Energy 0.340274 Eh
Thermal correction to Enthalpy 0.341218 Eh
Thermal correction to Gibbs Free Energy 0.268990 Eh
Sum of electronic and zero-point Energies -883.065102 Eh
Sum of electronic and thermal Energies -883.045031 Eh
Sum of electronic and thermal Enthalpies -883.044087 Eh
Sum of electronic and thermal Free Energies -883.116315 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1260 -2.0140 -1.9961 2.8384

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3785 -108.6531 -120.3387 -8.1438 -3.0371 -6.1693

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