GENERAL INFO

Title: 000254533
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157233
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H18O4
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: -691.915585366 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2141 -0.2108 -0.2015 1.2486

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1239 -97.6156 -82.2725 6.1321 -0.4805 -0.4610

JOB |

Energies

Energy Value Units
SCF Done: -691.915559546 Eh
Zero-point correction 0.268554 Eh
Thermal correction to Energy 0.285046 Eh
Thermal correction to Enthalpy 0.285990 Eh
Thermal correction to Gibbs Free Energy 0.220508 Eh
Sum of electronic and zero-point Energies -691.647006 Eh
Sum of electronic and thermal Energies -691.630514 Eh
Sum of electronic and thermal Enthalpies -691.629569 Eh
Sum of electronic and thermal Free Energies -691.695051 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2143 -0.2119 0.1992 1.2486

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2011 -97.7145 -82.2730 -5.8631 -0.7002 -0.3602

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