GENERAL INFO

Title: 000179748
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109905
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 18 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: -729.916301949 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3436 -2.6007 -0.6512 3.5609

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4043 -89.2748 -90.9336 1.8412 -6.4175 -3.0443

JOB |

Energies

Energy Value Units
SCF Done: -729.916373865 Eh
Zero-point correction 0.271448 Eh
Thermal correction to Energy 0.289812 Eh
Thermal correction to Enthalpy 0.290756 Eh
Thermal correction to Gibbs Free Energy 0.224600 Eh
Sum of electronic and zero-point Energies -729.644925 Eh
Sum of electronic and thermal Energies -729.626562 Eh
Sum of electronic and thermal Enthalpies -729.625617 Eh
Sum of electronic and thermal Free Energies -729.691774 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3587 2.5099 -0.9033 3.5607

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2610 -92.7095 -87.4902 2.2512 6.2639 -1.7590

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