GENERAL INFO

Title: 000100383
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81576
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: -421.671835742 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6007 2.9045 0.0112 2.9660

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.4407 -53.6964 -47.5291 1.6804 -0.0120 0.0536

JOB |

Energies

Energy Value Units
SCF Done: -421.671836040 Eh
Zero-point correction 0.147014 Eh
Thermal correction to Energy 0.156888 Eh
Thermal correction to Enthalpy 0.157832 Eh
Thermal correction to Gibbs Free Energy 0.110074 Eh
Sum of electronic and zero-point Energies -421.524822 Eh
Sum of electronic and thermal Energies -421.514948 Eh
Sum of electronic and thermal Enthalpies -421.514004 Eh
Sum of electronic and thermal Free Energies -421.561762 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5983 -2.9050 0.0207 2.9660

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.5236 -53.8665 -47.5288 1.8931 0.0072 -0.0279

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