GENERAL INFO

Title: 000270738
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172532
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H12O4
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: -498.001571856 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2323 -0.6340 3.0605 3.3596

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7158 -55.0194 -54.5146 -6.9169 1.8010 2.2218

JOB |

Energies

Energy Value Units
SCF Done: -498.001625377 Eh
Zero-point correction 0.174185 Eh
Thermal correction to Energy 0.185315 Eh
Thermal correction to Enthalpy 0.186259 Eh
Thermal correction to Gibbs Free Energy 0.137664 Eh
Sum of electronic and zero-point Energies -497.827441 Eh
Sum of electronic and thermal Energies -497.816311 Eh
Sum of electronic and thermal Enthalpies -497.815367 Eh
Sum of electronic and thermal Free Energies -497.863961 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8873 -2.7286 1.7476 3.3595

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.6533 -56.5433 -52.8418 -5.8956 -3.8414 -2.2654

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