GENERAL INFO

Title: 000151085
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99496
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: -347.717015698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4822 2.6525 -0.0655 3.0392

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.2782 -45.3606 -41.1129 2.6931 -4.1392 -2.6846

JOB |

Energies

Energy Value Units
SCF Done: -347.717005256 Eh
Zero-point correction 0.165851 Eh
Thermal correction to Energy 0.175213 Eh
Thermal correction to Enthalpy 0.176158 Eh
Thermal correction to Gibbs Free Energy 0.131842 Eh
Sum of electronic and zero-point Energies -347.551154 Eh
Sum of electronic and thermal Energies -347.541792 Eh
Sum of electronic and thermal Enthalpies -347.540848 Eh
Sum of electronic and thermal Free Energies -347.585164 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4613 -2.6589 -0.1777 3.0392

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.1907 -44.8896 -41.7237 -3.1920 3.9432 -3.0322

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