GENERAL INFO

Title: 000277989
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177278
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H8O4
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: -495.589621767 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0901 -1.5793 -1.8503 3.2072

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.0012 -54.0512 -59.4942 7.5611 0.9283 0.6473

JOB |

Energies

Energy Value Units
SCF Done: -495.589629816 Eh
Zero-point correction 0.127857 Eh
Thermal correction to Energy 0.138150 Eh
Thermal correction to Enthalpy 0.139094 Eh
Thermal correction to Gibbs Free Energy 0.090870 Eh
Sum of electronic and zero-point Energies -495.461772 Eh
Sum of electronic and thermal Energies -495.451480 Eh
Sum of electronic and thermal Enthalpies -495.450536 Eh
Sum of electronic and thermal Free Energies -495.498760 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7832 2.2726 1.3932 3.2071

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.6429 -58.6136 -52.9794 2.5273 7.1417 1.8188

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