GENERAL INFO

Title: 000141171
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73570
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -538.251591822 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7144 0.2162 -0.0202 0.7466

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.6110 -67.9833 -69.3154 -0.6436 0.5873 -4.0496

JOB |

Energies

Energy Value Units
SCF Done: -538.251533976 Eh
Zero-point correction 0.212264 Eh
Thermal correction to Energy 0.223846 Eh
Thermal correction to Enthalpy 0.224791 Eh
Thermal correction to Gibbs Free Energy 0.174037 Eh
Sum of electronic and zero-point Energies -538.039270 Eh
Sum of electronic and thermal Energies -538.027688 Eh
Sum of electronic and thermal Enthalpies -538.026743 Eh
Sum of electronic and thermal Free Energies -538.077497 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7188 0.1958 -0.0492 0.7466

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.6088 -68.8405 -68.4648 -1.0435 0.4811 -4.0841

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