GENERAL INFO

Title: 000010931
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6273
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: -345.346851014 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0826 0.8399 0.2542 2.2600

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.7658 -45.4235 -43.0018 -2.1852 -0.0613 -0.6207

JOB |

Energies

Energy Value Units
SCF Done: -345.346875340 Eh
Zero-point correction 0.120141 Eh
Thermal correction to Energy 0.128403 Eh
Thermal correction to Enthalpy 0.129347 Eh
Thermal correction to Gibbs Free Energy 0.087004 Eh
Sum of electronic and zero-point Energies -345.226734 Eh
Sum of electronic and thermal Energies -345.218472 Eh
Sum of electronic and thermal Enthalpies -345.217528 Eh
Sum of electronic and thermal Free Energies -345.259872 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0268 -0.9997 0.0008 2.2600

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.5777 -45.7674 -42.8720 -1.4068 -0.0086 -0.0038

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