GENERAL INFO

Title: 000032502
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19502
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: -576.268370794 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0020 -0.9012 2.1499 2.5374

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.3462 -69.9152 -76.5038 -1.0545 4.6411 0.4872

JOB |

Energies

Energy Value Units
SCF Done: -576.268384071 Eh
Zero-point correction 0.214221 Eh
Thermal correction to Energy 0.227864 Eh
Thermal correction to Enthalpy 0.228808 Eh
Thermal correction to Gibbs Free Energy 0.173100 Eh
Sum of electronic and zero-point Energies -576.054163 Eh
Sum of electronic and thermal Energies -576.040520 Eh
Sum of electronic and thermal Enthalpies -576.039576 Eh
Sum of electronic and thermal Free Energies -576.095284 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9670 -0.1795 -2.3390 2.5374

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1307 -70.8362 -75.9690 -0.6953 -4.3159 -2.1022

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