GENERAL INFO

Title: 000085687
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54085
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: -421.658738337 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8485 3.2317 -2.2543 4.0306

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.8413 -50.9862 -44.7194 5.2047 8.0271 1.3829

JOB |

Energies

Energy Value Units
SCF Done: -421.658728430 Eh
Zero-point correction 0.148802 Eh
Thermal correction to Energy 0.157767 Eh
Thermal correction to Enthalpy 0.158712 Eh
Thermal correction to Gibbs Free Energy 0.114495 Eh
Sum of electronic and zero-point Energies -421.509927 Eh
Sum of electronic and thermal Energies -421.500961 Eh
Sum of electronic and thermal Enthalpies -421.500017 Eh
Sum of electronic and thermal Free Energies -421.544233 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9457 2.9810 2.5428 4.0307

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.2435 -50.5374 -45.2878 -6.0526 7.3637 -2.4241

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