GENERAL INFO

Title: 000070246
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47262
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: -538.241553268 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7614 -1.3019 0.0171 1.5083

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3742 -73.9484 -64.6102 20.0053 0.3555 -0.2827

JOB |

Energies

Energy Value Units
SCF Done: -538.241558559 Eh
Zero-point correction 0.208071 Eh
Thermal correction to Energy 0.221376 Eh
Thermal correction to Enthalpy 0.222320 Eh
Thermal correction to Gibbs Free Energy 0.165038 Eh
Sum of electronic and zero-point Energies -538.033487 Eh
Sum of electronic and thermal Energies -538.020182 Eh
Sum of electronic and thermal Enthalpies -538.019238 Eh
Sum of electronic and thermal Free Energies -538.076520 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7509 1.3073 0.0469 1.5083

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0876 -74.2786 -64.6028 20.0413 0.1115 0.0632

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