GENERAL INFO

Title: 000017756
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11506
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 12 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: -347.701717292 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1775 -0.4138 0.0213 0.4507

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.9455 -45.0627 -44.1961 -7.2460 0.0437 -0.0130

JOB |

Energies

Energy Value Units
SCF Done: -347.701718378 Eh
Zero-point correction 0.165658 Eh
Thermal correction to Energy 0.175283 Eh
Thermal correction to Enthalpy 0.176227 Eh
Thermal correction to Gibbs Free Energy 0.130614 Eh
Sum of electronic and zero-point Energies -347.536061 Eh
Sum of electronic and thermal Energies -347.526435 Eh
Sum of electronic and thermal Enthalpies -347.525491 Eh
Sum of electronic and thermal Free Energies -347.571105 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1720 0.4161 0.0217 0.4508

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.7544 -45.2462 -44.1962 -7.1469 -0.0458 0.0071

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