GENERAL INFO

Title: 000019710
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15353
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 10 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: -421.664163440 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3105 0.9164 -0.0254 0.9679

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.4925 -45.1117 -53.3080 -1.7410 -2.9604 3.0877

JOB |

Energies

Energy Value Units
SCF Done: -421.664155264 Eh
Zero-point correction 0.147212 Eh
Thermal correction to Energy 0.157217 Eh
Thermal correction to Enthalpy 0.158161 Eh
Thermal correction to Gibbs Free Energy 0.110757 Eh
Sum of electronic and zero-point Energies -421.516944 Eh
Sum of electronic and thermal Energies -421.506938 Eh
Sum of electronic and thermal Enthalpies -421.505994 Eh
Sum of electronic and thermal Free Energies -421.553398 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3333 0.9041 -0.0911 0.9679

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.5185 -44.7864 -53.6546 -1.6669 -3.1363 2.4047

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