GENERAL INFO

Title: 000296933
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189356
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H16O4
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: -690.726379958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0084 -1.5792 1.2730 2.0285

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2791 -85.2965 -86.7182 -0.7958 -4.1346 -2.9949

JOB |

Energies

Energy Value Units
SCF Done: -690.726276105 Eh
Zero-point correction 0.249807 Eh
Thermal correction to Energy 0.263579 Eh
Thermal correction to Enthalpy 0.264523 Eh
Thermal correction to Gibbs Free Energy 0.208150 Eh
Sum of electronic and zero-point Energies -690.476469 Eh
Sum of electronic and thermal Energies -690.462697 Eh
Sum of electronic and thermal Enthalpies -690.461753 Eh
Sum of electronic and thermal Free Energies -690.518126 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0307 -0.7257 1.8934 2.0280

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8771 -87.8587 -83.9417 -4.1941 -3.2740 -1.6466

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