GENERAL INFO

Title: 000241603
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146371
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: -690.676004819 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5503 -0.6463 -2.3436 2.4926

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8298 -82.3445 -87.3425 9.9418 -6.9442 -0.4460

JOB |

Energies

Energy Value Units
SCF Done: -690.675974421 Eh
Zero-point correction 0.245578 Eh
Thermal correction to Energy 0.262046 Eh
Thermal correction to Enthalpy 0.262990 Eh
Thermal correction to Gibbs Free Energy 0.196622 Eh
Sum of electronic and zero-point Energies -690.430397 Eh
Sum of electronic and thermal Energies -690.413928 Eh
Sum of electronic and thermal Enthalpies -690.412984 Eh
Sum of electronic and thermal Free Energies -690.479353 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4757 1.7811 -1.6778 2.4927

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2892 -83.7310 -88.1033 3.8690 9.8089 1.2023

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