GENERAL INFO

Title: 000077434
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48033
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 10 O 4
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: -496.779839390 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2561 -3.1993 1.5010 3.5432

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9473 -56.1330 -52.2918 0.6653 -1.3234 -2.0189

JOB |

Energies

Energy Value Units
SCF Done: -496.779832719 Eh
Zero-point correction 0.150705 Eh
Thermal correction to Energy 0.161755 Eh
Thermal correction to Enthalpy 0.162699 Eh
Thermal correction to Gibbs Free Energy 0.114133 Eh
Sum of electronic and zero-point Energies -496.629128 Eh
Sum of electronic and thermal Energies -496.618078 Eh
Sum of electronic and thermal Enthalpies -496.617134 Eh
Sum of electronic and thermal Free Energies -496.665700 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1383 1.5373 -0.5840 3.5431

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.5815 -62.2254 -56.0709 -1.3371 3.7409 3.1966

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