GENERAL INFO

Title: 000000043
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5352
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 8 O 5
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: -570.801996531 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9999 -2.5908 0.2541 2.7886

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7340 -57.9991 -62.1019 0.6832 -9.0187 -2.2822

JOB |

Energies

Energy Value Units
SCF Done: -570.801987310 Eh
Zero-point correction 0.133369 Eh
Thermal correction to Energy 0.144338 Eh
Thermal correction to Enthalpy 0.145283 Eh
Thermal correction to Gibbs Free Energy 0.094640 Eh
Sum of electronic and zero-point Energies -570.668618 Eh
Sum of electronic and thermal Energies -570.657649 Eh
Sum of electronic and thermal Enthalpies -570.656705 Eh
Sum of electronic and thermal Free Energies -570.707347 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0852 -2.5612 0.1980 2.7886

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.0517 -57.7609 -62.8010 0.7342 -8.7635 -1.9512

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