GENERAL INFO

Title: 000083553
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55320
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: -576.238074627 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7871 -1.1834 -2.5069 2.8818

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1257 -70.9452 -69.4267 2.5586 2.0997 1.7439

JOB |

Energies

Energy Value Units
SCF Done: -576.238060254 Eh
Zero-point correction 0.214128 Eh
Thermal correction to Energy 0.227587 Eh
Thermal correction to Enthalpy 0.228531 Eh
Thermal correction to Gibbs Free Energy 0.171763 Eh
Sum of electronic and zero-point Energies -576.023932 Eh
Sum of electronic and thermal Energies -576.010473 Eh
Sum of electronic and thermal Enthalpies -576.009529 Eh
Sum of electronic and thermal Free Energies -576.066297 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5571 1.3724 2.4718 2.8816

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4260 -71.5068 -69.3091 -0.6675 -2.0746 1.4096

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