GENERAL INFO

Title: 000275080
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192192
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H8O5
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: -570.727603777 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8314 1.9617 -1.3145 2.5035

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8932 -61.8099 -58.9190 -5.1504 2.9922 0.3312

JOB |

Energies

Energy Value Units
SCF Done: -570.727618790 Eh
Zero-point correction 0.131858 Eh
Thermal correction to Energy 0.143096 Eh
Thermal correction to Enthalpy 0.144040 Eh
Thermal correction to Gibbs Free Energy 0.094484 Eh
Sum of electronic and zero-point Energies -570.595761 Eh
Sum of electronic and thermal Energies -570.584523 Eh
Sum of electronic and thermal Enthalpies -570.583579 Eh
Sum of electronic and thermal Free Energies -570.633135 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9173 -1.9949 -1.2027 2.5035

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8355 -62.1152 -59.2573 -4.7428 -2.3116 -0.5452

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