GENERAL INFO

Title: 000165717
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103751
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: -345.258902871 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0010 2.0835 -1.6044 2.6297

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.1011 -39.3651 -41.2695 0.0038 0.0012 0.7539

JOB |

Energies

Energy Value Units
SCF Done: -345.258861590 Eh
Zero-point correction 0.119023 Eh
Thermal correction to Energy 0.127257 Eh
Thermal correction to Enthalpy 0.128202 Eh
Thermal correction to Gibbs Free Energy 0.085337 Eh
Sum of electronic and zero-point Energies -345.139838 Eh
Sum of electronic and thermal Energies -345.131604 Eh
Sum of electronic and thermal Enthalpies -345.130660 Eh
Sum of electronic and thermal Free Energies -345.173524 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0009 -0.3548 2.6057 2.6297

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.1037 -39.8492 -40.4908 -0.0018 -0.0027 0.1066

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