GENERAL INFO

Title: 000037590
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25403
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: -346.527267182 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1364 -1.2157 -1.6073 3.7280

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.7083 -42.7749 -43.6073 -1.6278 -0.8899 -0.9676

JOB |

Energies

Energy Value Units
SCF Done: -346.527245998 Eh
Zero-point correction 0.142409 Eh
Thermal correction to Energy 0.150287 Eh
Thermal correction to Enthalpy 0.151231 Eh
Thermal correction to Gibbs Free Energy 0.110670 Eh
Sum of electronic and zero-point Energies -346.384837 Eh
Sum of electronic and thermal Energies -346.376959 Eh
Sum of electronic and thermal Enthalpies -346.376015 Eh
Sum of electronic and thermal Free Energies -346.416576 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1394 0.8171 -1.8374 3.7282

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.7524 -42.6296 -43.8403 -0.9546 1.3485 0.9165

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