GENERAL INFO

Title: 000142291
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76507
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 20 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: -654.928293052 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6080 -0.5760 -1.6057 3.1164

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9295 -81.8911 -81.3353 -6.2575 -2.1772 1.8349

JOB |

Energies

Energy Value Units
SCF Done: -654.928285670 Eh
Zero-point correction 0.282419 Eh
Thermal correction to Energy 0.299875 Eh
Thermal correction to Enthalpy 0.300819 Eh
Thermal correction to Gibbs Free Energy 0.235419 Eh
Sum of electronic and zero-point Energies -654.645867 Eh
Sum of electronic and thermal Energies -654.628410 Eh
Sum of electronic and thermal Enthalpies -654.627466 Eh
Sum of electronic and thermal Free Energies -654.692867 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6333 -0.9508 -1.3686 3.1163

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0638 -81.0108 -81.8486 -6.7658 -0.4567 1.6097

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