GENERAL INFO

Title: 000089084
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56020
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: -538.256914458 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0511 -0.5753 2.2349 2.5359

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.9316 -73.3403 -67.4405 7.4343 -8.0950 1.4310

JOB |

Energies

Energy Value Units
SCF Done: -538.256902670 Eh
Zero-point correction 0.206960 Eh
Thermal correction to Energy 0.220671 Eh
Thermal correction to Enthalpy 0.221615 Eh
Thermal correction to Gibbs Free Energy 0.164802 Eh
Sum of electronic and zero-point Energies -538.049943 Eh
Sum of electronic and thermal Energies -538.036232 Eh
Sum of electronic and thermal Enthalpies -538.035287 Eh
Sum of electronic and thermal Free Energies -538.092101 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9967 0.3842 -2.3000 2.5360

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.3466 -73.3543 -66.9226 -6.2656 8.2385 2.3430

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