GENERAL INFO

Title: 000070217
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47276
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: -421.676458073 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1608 -1.1882 -0.7919 2.5900

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.0568 -50.7738 -47.5328 2.3124 -6.3408 0.8610

JOB |

Energies

Energy Value Units
SCF Done: -421.676478709 Eh
Zero-point correction 0.147554 Eh
Thermal correction to Energy 0.157677 Eh
Thermal correction to Enthalpy 0.158621 Eh
Thermal correction to Gibbs Free Energy 0.110554 Eh
Sum of electronic and zero-point Energies -421.528925 Eh
Sum of electronic and thermal Energies -421.518802 Eh
Sum of electronic and thermal Enthalpies -421.517858 Eh
Sum of electronic and thermal Free Energies -421.565925 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1617 -0.9358 1.0763 2.5899

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.9927 -50.9841 -47.4104 -3.9389 -5.5712 0.1780

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