GENERAL INFO

Title: 000094215
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61902
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 12 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: -422.843475735 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2760 0.2719 -3.2053 3.2287

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.0714 -54.1425 -48.3973 -0.2713 4.5886 0.3796

JOB |

Energies

Energy Value Units
SCF Done: -422.843463395 Eh
Zero-point correction 0.169879 Eh
Thermal correction to Energy 0.180160 Eh
Thermal correction to Enthalpy 0.181104 Eh
Thermal correction to Gibbs Free Energy 0.133780 Eh
Sum of electronic and zero-point Energies -422.673585 Eh
Sum of electronic and thermal Energies -422.663304 Eh
Sum of electronic and thermal Enthalpies -422.662359 Eh
Sum of electronic and thermal Free Energies -422.709683 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3543 0.5140 -3.1678 3.2287

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.3139 -53.7093 -48.7551 0.2669 -4.8339 -1.4045

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