GENERAL INFO

Title: 000018829
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13255
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: -346.525815184 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2576 -0.6459 1.7626 2.9361

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.0371 -40.5782 -48.5332 -2.3441 5.4899 -0.3022

JOB |

Energies

Energy Value Units
SCF Done: -346.525828732 Eh
Zero-point correction 0.142457 Eh
Thermal correction to Energy 0.151445 Eh
Thermal correction to Enthalpy 0.152390 Eh
Thermal correction to Gibbs Free Energy 0.108928 Eh
Sum of electronic and zero-point Energies -346.383372 Eh
Sum of electronic and thermal Energies -346.374383 Eh
Sum of electronic and thermal Enthalpies -346.373439 Eh
Sum of electronic and thermal Free Energies -346.416900 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4809 -0.3992 -1.5192 2.9364

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.6256 -42.1891 -45.2468 -0.0242 -6.7949 -3.6505

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