GENERAL INFO

Title: 000109551
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85197
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14 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: -576.263495410 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7750 -0.2989 -2.5788 5.4351

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6739 -67.7773 -73.1120 1.1273 10.8220 0.1139

JOB |

Energies

Energy Value Units
SCF Done: -576.263492101 Eh
Zero-point correction 0.211819 Eh
Thermal correction to Energy 0.226441 Eh
Thermal correction to Enthalpy 0.227385 Eh
Thermal correction to Gibbs Free Energy 0.166479 Eh
Sum of electronic and zero-point Energies -576.051673 Eh
Sum of electronic and thermal Energies -576.037051 Eh
Sum of electronic and thermal Enthalpies -576.036107 Eh
Sum of electronic and thermal Free Energies -576.097013 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9323 -0.7328 2.1630 5.4353

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3504 -67.9338 -70.5587 -2.7616 8.2356 0.2688

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