GENERAL INFO

Title: 000191114
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116293
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: -496.801253308 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6664 0.2863 0.0101 2.6818

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8082 -53.6109 -58.7988 6.3580 -5.5126 -0.7627

JOB |

Energies

Energy Value Units
SCF Done: -496.801252836 Eh
Zero-point correction 0.150917 Eh
Thermal correction to Energy 0.161278 Eh
Thermal correction to Enthalpy 0.162222 Eh
Thermal correction to Gibbs Free Energy 0.115370 Eh
Sum of electronic and zero-point Energies -496.650336 Eh
Sum of electronic and thermal Energies -496.639975 Eh
Sum of electronic and thermal Enthalpies -496.639030 Eh
Sum of electronic and thermal Free Energies -496.685883 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5555 0.3744 -0.7220 2.6818

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5549 -57.4738 -51.3588 -2.4527 6.9849 -0.3713

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