GENERAL INFO

Title: 000105511
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86739
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: -538.214413205 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3663 0.1682 -0.0579 0.4072

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7283 -60.7267 -67.7015 -6.0857 2.8967 2.5782

JOB |

Energies

Energy Value Units
SCF Done: -538.214421019 Eh
Zero-point correction 0.207894 Eh
Thermal correction to Energy 0.221531 Eh
Thermal correction to Enthalpy 0.222475 Eh
Thermal correction to Gibbs Free Energy 0.164753 Eh
Sum of electronic and zero-point Energies -538.006527 Eh
Sum of electronic and thermal Energies -537.992890 Eh
Sum of electronic and thermal Enthalpies -537.991946 Eh
Sum of electronic and thermal Free Energies -538.049668 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3720 0.1538 -0.0624 0.4074

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1213 -60.2003 -67.8199 -5.9717 3.0896 2.3354

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