GENERAL INFO

Title: 000008054
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5599
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: -421.666837365 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2772 -3.3635 -0.0257 3.5979

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.2607 -52.6885 -47.0930 -2.9326 0.0622 -0.0217

JOB |

Energies

Energy Value Units
SCF Done: -421.666837904 Eh
Zero-point correction 0.146708 Eh
Thermal correction to Energy 0.157003 Eh
Thermal correction to Enthalpy 0.157947 Eh
Thermal correction to Gibbs Free Energy 0.109209 Eh
Sum of electronic and zero-point Energies -421.520130 Eh
Sum of electronic and thermal Energies -421.509835 Eh
Sum of electronic and thermal Enthalpies -421.508891 Eh
Sum of electronic and thermal Free Energies -421.557629 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2606 -3.3698 0.0161 3.5979

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.4250 -52.9728 -47.0931 3.1768 0.0598 0.0077

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