GENERAL INFO

Title: 000086822
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58304
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: -538.152428061 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9726 -1.6322 -0.2242 2.5701

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7564 -66.1033 -64.7130 -1.0400 -9.1859 -1.3974

JOB |

Energies

Energy Value Units
SCF Done: -538.152357490 Eh
Zero-point correction 0.210695 Eh
Thermal correction to Energy 0.222539 Eh
Thermal correction to Enthalpy 0.223483 Eh
Thermal correction to Gibbs Free Energy 0.169743 Eh
Sum of electronic and zero-point Energies -537.941663 Eh
Sum of electronic and thermal Energies -537.929818 Eh
Sum of electronic and thermal Enthalpies -537.928874 Eh
Sum of electronic and thermal Free Energies -537.982615 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9770 1.6413 0.0566 2.5701

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0509 -66.7000 -64.0386 -2.6301 8.6599 1.0837

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