GENERAL INFO

Title: 000024075
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17858
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: -538.128131976 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0001 -1.7970 1.7970

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0105 -60.7356 -65.2705 -0.2482 -0.0009 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -538.128125785 Eh
Zero-point correction 0.206892 Eh
Thermal correction to Energy 0.219804 Eh
Thermal correction to Enthalpy 0.220748 Eh
Thermal correction to Gibbs Free Energy 0.166143 Eh
Sum of electronic and zero-point Energies -537.921234 Eh
Sum of electronic and thermal Energies -537.908322 Eh
Sum of electronic and thermal Enthalpies -537.907378 Eh
Sum of electronic and thermal Free Energies -537.961982 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0001 1.7971 1.7971

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9178 -60.8287 -64.9715 1.5808 -0.0009 0.0000

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