GENERAL INFO

Title: 000139820
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74162
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 8 O 2
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: -345.303017344 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6625 -0.3028 -0.2962 0.7863

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.2660 -44.0666 -42.1997 3.5103 -1.4233 -0.3252

JOB |

Energies

Energy Value Units
SCF Done: -345.303018830 Eh
Zero-point correction 0.120710 Eh
Thermal correction to Energy 0.127415 Eh
Thermal correction to Enthalpy 0.128359 Eh
Thermal correction to Gibbs Free Energy 0.090343 Eh
Sum of electronic and zero-point Energies -345.182309 Eh
Sum of electronic and thermal Energies -345.175604 Eh
Sum of electronic and thermal Enthalpies -345.174660 Eh
Sum of electronic and thermal Free Energies -345.212676 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6552 -0.3230 0.2909 0.7863

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.0914 -44.2487 -42.2023 -3.2891 -1.4761 0.2724

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