GENERAL INFO

Title: 000115413
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93840
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: -538.188410994 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1942 -2.5470 -1.9283 3.2005

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9152 -67.5657 -65.0870 12.2134 -7.2630 3.2305

JOB |

Energies

Energy Value Units
SCF Done: -538.188404617 Eh
Zero-point correction 0.206123 Eh
Thermal correction to Energy 0.219637 Eh
Thermal correction to Enthalpy 0.220581 Eh
Thermal correction to Gibbs Free Energy 0.166129 Eh
Sum of electronic and zero-point Energies -537.982282 Eh
Sum of electronic and thermal Energies -537.968768 Eh
Sum of electronic and thermal Enthalpies -537.967823 Eh
Sum of electronic and thermal Free Energies -538.022275 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2111 -2.6605 1.7664 3.2004

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3739 -67.5584 -65.9783 -11.9710 -8.0133 -3.3670

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