GENERAL INFO

Title: 000074613
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42012
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 12 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: -497.973606950 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0002 0.0002 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.1873 -52.8603 -52.8603 0.0036 -0.0016 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -497.973539694 Eh
Zero-point correction 0.171748 Eh
Thermal correction to Energy 0.184030 Eh
Thermal correction to Enthalpy 0.184974 Eh
Thermal correction to Gibbs Free Energy 0.133549 Eh
Sum of electronic and zero-point Energies -497.801792 Eh
Sum of electronic and thermal Energies -497.789510 Eh
Sum of electronic and thermal Enthalpies -497.788566 Eh
Sum of electronic and thermal Free Energies -497.839991 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0002 0.0001 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.9142 -52.5383 -51.4561 -1.1266 2.3548 -0.6725

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