GENERAL INFO

Title: 000140180
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73898
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: -347.685711629 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0009 -3.2683 -0.0027 3.2683

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.8148 -46.1556 -44.2479 0.0004 0.0093 0.0059

JOB |

Energies

Energy Value Units
SCF Done: -347.685711655 Eh
Zero-point correction 0.165400 Eh
Thermal correction to Energy 0.174967 Eh
Thermal correction to Enthalpy 0.175911 Eh
Thermal correction to Gibbs Free Energy 0.130380 Eh
Sum of electronic and zero-point Energies -347.520312 Eh
Sum of electronic and thermal Energies -347.510745 Eh
Sum of electronic and thermal Enthalpies -347.509801 Eh
Sum of electronic and thermal Free Energies -347.555332 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0009 3.2683 0.0096 3.2683

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.8148 -46.4812 -44.2479 0.0020 -0.0080 -0.0061

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