GENERAL INFO

Title: 000080650
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50486
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 10 O 3
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: -421.640941810 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8277 -2.3554 -1.1989 3.2134

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.9516 -54.8129 -42.9161 -2.8777 -2.5467 0.4821

JOB |

Energies

Energy Value Units
SCF Done: -421.640934084 Eh
Zero-point correction 0.145542 Eh
Thermal correction to Energy 0.155825 Eh
Thermal correction to Enthalpy 0.156770 Eh
Thermal correction to Gibbs Free Energy 0.109741 Eh
Sum of electronic and zero-point Energies -421.495393 Eh
Sum of electronic and thermal Energies -421.485109 Eh
Sum of electronic and thermal Enthalpies -421.484164 Eh
Sum of electronic and thermal Free Energies -421.531193 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0568 -2.4150 -0.5131 3.2134

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.2286 -47.0390 -48.1287 3.3552 -0.2759 -4.7629

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