GENERAL INFO

Title: 000019919
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15205
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 10 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: -346.463685216 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5678 3.4116 0.1337 3.4611

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.7634 -45.3130 -41.8533 4.3198 -3.2766 1.2030

JOB |

Energies

Energy Value Units
SCF Done: -346.463672093 Eh
Zero-point correction 0.142867 Eh
Thermal correction to Energy 0.151279 Eh
Thermal correction to Enthalpy 0.152223 Eh
Thermal correction to Gibbs Free Energy 0.109233 Eh
Sum of electronic and zero-point Energies -346.320805 Eh
Sum of electronic and thermal Energies -346.312393 Eh
Sum of electronic and thermal Enthalpies -346.311449 Eh
Sum of electronic and thermal Free Energies -346.354439 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5589 3.3721 0.5436 3.4611

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.7378 -44.7842 -42.6196 -3.9306 -4.0403 -1.9320

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