GENERAL INFO

Title: 000076517
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48723
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: -347.710580289 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2444 -2.7029 0.1662 2.9803

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.5868 -43.4042 -43.7539 -4.1987 2.5018 1.5928

JOB |

Energies

Energy Value Units
SCF Done: -347.710579496 Eh
Zero-point correction 0.165530 Eh
Thermal correction to Energy 0.174915 Eh
Thermal correction to Enthalpy 0.175860 Eh
Thermal correction to Gibbs Free Energy 0.130859 Eh
Sum of electronic and zero-point Energies -347.545050 Eh
Sum of electronic and thermal Energies -347.535664 Eh
Sum of electronic and thermal Enthalpies -347.534720 Eh
Sum of electronic and thermal Free Energies -347.579721 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1718 -2.7236 -0.3005 2.9802

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.2484 -43.6434 -43.9406 4.1581 2.6529 -1.6105

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