GENERAL INFO

Title: 000225167
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134834
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H14O3
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld
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: -538.260312568 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0686 0.2379 -1.7971 2.7505

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4305 -66.8107 -70.2426 -3.0792 -0.8168 0.7145

JOB |

Energies

Energy Value Units
SCF Done: -538.260374973 Eh
Zero-point correction 0.212060 Eh
Thermal correction to Energy 0.223392 Eh
Thermal correction to Enthalpy 0.224337 Eh
Thermal correction to Gibbs Free Energy 0.174456 Eh
Sum of electronic and zero-point Energies -538.048315 Eh
Sum of electronic and thermal Energies -538.036983 Eh
Sum of electronic and thermal Enthalpies -538.036038 Eh
Sum of electronic and thermal Free Energies -538.085919 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0591 0.4020 -1.7788 2.7505

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8239 -66.4862 -70.2445 -3.5267 -0.9507 0.9157

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