GENERAL INFO

Title: 000091792
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58831
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: -654.967276468 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5723 -0.2224 0.1650 0.6358

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3188 -84.9827 -76.2062 -10.0926 4.3320 0.8209

JOB |

Energies

Energy Value Units
SCF Done: -654.967277628 Eh
Zero-point correction 0.285693 Eh
Thermal correction to Energy 0.303049 Eh
Thermal correction to Enthalpy 0.303993 Eh
Thermal correction to Gibbs Free Energy 0.237012 Eh
Sum of electronic and zero-point Energies -654.681585 Eh
Sum of electronic and thermal Energies -654.664229 Eh
Sum of electronic and thermal Enthalpies -654.663285 Eh
Sum of electronic and thermal Free Energies -654.730265 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5721 -0.2259 0.1610 0.6358

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2965 -85.0058 -76.1875 -10.1816 4.1019 0.6401

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