GENERAL INFO

Title: 000238498
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145456
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H14O3
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: -538.246856029 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2297 0.5919 -1.7497 2.2190

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.6161 -62.4252 -78.1164 2.3181 -1.3332 -3.0967

JOB |

Energies

Energy Value Units
SCF Done: -538.246839964 Eh
Zero-point correction 0.208098 Eh
Thermal correction to Energy 0.221546 Eh
Thermal correction to Enthalpy 0.222490 Eh
Thermal correction to Gibbs Free Energy 0.165658 Eh
Sum of electronic and zero-point Energies -538.038742 Eh
Sum of electronic and thermal Energies -538.025294 Eh
Sum of electronic and thermal Enthalpies -538.024349 Eh
Sum of electronic and thermal Free Energies -538.081182 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3951 -0.6581 -1.5955 2.2192

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.2526 -71.2249 -68.9445 0.7511 -4.2604 -7.7056

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