GENERAL INFO

Title: 000012299
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6471
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: -345.340230339 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1937 -0.7843 0.0000 2.3297

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.3575 -44.9870 -42.9471 -5.6356 0.0007 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -345.340230392 Eh
Zero-point correction 0.120887 Eh
Thermal correction to Energy 0.128762 Eh
Thermal correction to Enthalpy 0.129707 Eh
Thermal correction to Gibbs Free Energy 0.088419 Eh
Sum of electronic and zero-point Energies -345.219344 Eh
Sum of electronic and thermal Energies -345.211468 Eh
Sum of electronic and thermal Enthalpies -345.210524 Eh
Sum of electronic and thermal Free Energies -345.251811 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1843 0.8099 0.0000 2.3297

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.4672 -45.1972 -42.9471 5.6731 -0.0008 -0.0004

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