GENERAL INFO

Title: 000142564
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76290
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 O 3
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: -615.515670802 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2969 2.8295 -0.8238 2.9619

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1578 -89.0353 -81.6652 -0.1594 -4.6743 -1.9385

JOB |

Energies

Energy Value Units
SCF Done: -615.515678457 Eh
Zero-point correction 0.241676 Eh
Thermal correction to Energy 0.256104 Eh
Thermal correction to Enthalpy 0.257048 Eh
Thermal correction to Gibbs Free Energy 0.201931 Eh
Sum of electronic and zero-point Energies -615.274003 Eh
Sum of electronic and thermal Energies -615.259575 Eh
Sum of electronic and thermal Enthalpies -615.258631 Eh
Sum of electronic and thermal Free Energies -615.313747 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2560 2.8195 -0.8705 2.9619

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2192 -89.4798 -81.4791 -0.5828 -4.7511 -1.7822

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