GENERAL INFO

Title: 000157568
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94983
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: -345.307495855 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2908 -3.4215 -1.3478 3.6889

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.4546 -41.5078 -39.6630 -0.6742 4.3400 -1.2757

JOB |

Energies

Energy Value Units
SCF Done: -345.307484485 Eh
Zero-point correction 0.122863 Eh
Thermal correction to Energy 0.129725 Eh
Thermal correction to Enthalpy 0.130669 Eh
Thermal correction to Gibbs Free Energy 0.091024 Eh
Sum of electronic and zero-point Energies -345.184621 Eh
Sum of electronic and thermal Energies -345.177760 Eh
Sum of electronic and thermal Enthalpies -345.176815 Eh
Sum of electronic and thermal Free Energies -345.216460 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1480 3.0258 2.1047 3.6888

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.6716 -40.8772 -40.5168 1.0020 -4.0633 -2.0003

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