GENERAL INFO

Title: 000085852
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53964
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: -538.222031465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3367 -0.0468 3.5918 4.2852

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3214 -61.7954 -68.4706 3.1322 -4.2951 -0.8265

JOB |

Energies

Energy Value Units
SCF Done: -538.222028922 Eh
Zero-point correction 0.214811 Eh
Thermal correction to Energy 0.224777 Eh
Thermal correction to Enthalpy 0.225721 Eh
Thermal correction to Gibbs Free Energy 0.180298 Eh
Sum of electronic and zero-point Energies -538.007218 Eh
Sum of electronic and thermal Energies -537.997252 Eh
Sum of electronic and thermal Enthalpies -537.996308 Eh
Sum of electronic and thermal Free Energies -538.041731 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3967 0.0626 3.5521 4.2855

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1351 -61.8577 -68.7122 3.3664 4.2678 0.6820

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