GENERAL INFO

Title: 000247470
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149961
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H12O2
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: -347.720130172 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0453 -0.1364 0.3586 0.3863

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.3320 -44.9230 -44.0693 -7.6847 -3.3319 -3.2782

JOB |

Energies

Energy Value Units
SCF Done: -347.720097488 Eh
Zero-point correction 0.164793 Eh
Thermal correction to Energy 0.174208 Eh
Thermal correction to Enthalpy 0.175153 Eh
Thermal correction to Gibbs Free Energy 0.131419 Eh
Sum of electronic and zero-point Energies -347.555305 Eh
Sum of electronic and thermal Energies -347.545889 Eh
Sum of electronic and thermal Enthalpies -347.544945 Eh
Sum of electronic and thermal Free Energies -347.588679 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0307 0.1650 -0.3481 0.3865

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.1924 -44.2447 -44.8787 7.2758 3.9192 -3.5390

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