GENERAL INFO

Title: 000106999
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86235
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: -422.850755864 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5789 1.2948 -3.1570 3.4610

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3379 -44.6336 -47.3318 1.9962 1.9578 4.5953

JOB |

Energies

Energy Value Units
SCF Done: -422.850767681 Eh
Zero-point correction 0.169977 Eh
Thermal correction to Energy 0.180381 Eh
Thermal correction to Enthalpy 0.181325 Eh
Thermal correction to Gibbs Free Energy 0.134905 Eh
Sum of electronic and zero-point Energies -422.680791 Eh
Sum of electronic and thermal Energies -422.670386 Eh
Sum of electronic and thermal Enthalpies -422.669442 Eh
Sum of electronic and thermal Free Energies -422.715862 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6374 1.1038 3.2175 3.4607

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.7313 -43.9943 -48.0406 -0.8296 1.1227 -4.7676

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