GENERAL INFO

Title: 000073790
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43181
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14 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: -651.424664262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 -2.3797 0.0014 2.3797

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2596 -69.1982 -83.9392 -0.0138 7.0087 -0.0345

JOB |

Energies

Energy Value Units
SCF Done: -651.424650531 Eh
Zero-point correction 0.217972 Eh
Thermal correction to Energy 0.232930 Eh
Thermal correction to Enthalpy 0.233875 Eh
Thermal correction to Gibbs Free Energy 0.174140 Eh
Sum of electronic and zero-point Energies -651.206678 Eh
Sum of electronic and thermal Energies -651.191720 Eh
Sum of electronic and thermal Enthalpies -651.190776 Eh
Sum of electronic and thermal Free Energies -651.250511 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0122 2.3795 0.0053 2.3796

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4557 -68.9964 -81.7421 0.0034 -8.4939 -0.0428

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