GENERAL INFO

Title: 000112002
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88266
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 16 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: -652.658848463 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4378 -1.8944 1.4299 2.4135

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8845 -73.9577 -78.1583 -3.1180 -7.3229 2.5109

JOB |

Energies

Energy Value Units
SCF Done: -652.658829917 Eh
Zero-point correction 0.240045 Eh
Thermal correction to Energy 0.256157 Eh
Thermal correction to Enthalpy 0.257101 Eh
Thermal correction to Gibbs Free Energy 0.192449 Eh
Sum of electronic and zero-point Energies -652.418785 Eh
Sum of electronic and thermal Energies -652.402673 Eh
Sum of electronic and thermal Enthalpies -652.401729 Eh
Sum of electronic and thermal Free Energies -652.466381 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4089 1.9134 1.4131 2.4136

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3721 -74.3453 -78.4214 -3.6536 7.5730 -2.2431

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