GENERAL INFO

Title: 000043864
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29074
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: -421.658779226 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6753 0.2296 -2.7312 3.2122

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.2542 -41.9935 -53.9958 -1.1196 -8.2103 -1.2861

JOB |

Energies

Energy Value Units
SCF Done: -421.658771121 Eh
Zero-point correction 0.145119 Eh
Thermal correction to Energy 0.155261 Eh
Thermal correction to Enthalpy 0.156205 Eh
Thermal correction to Gibbs Free Energy 0.110278 Eh
Sum of electronic and zero-point Energies -421.513652 Eh
Sum of electronic and thermal Energies -421.503510 Eh
Sum of electronic and thermal Enthalpies -421.502566 Eh
Sum of electronic and thermal Free Energies -421.548493 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3380 0.3632 -2.8975 3.2121

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.1116 -41.9551 -56.2571 -0.6601 -7.1780 -0.7439

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