GENERAL INFO

Title: 000006495
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3599
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: -347.708827562 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0025 -0.1888 0.0006 0.1888

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.8576 -40.5062 -47.7797 0.0014 3.4147 -0.0190

JOB |

Energies

Energy Value Units
SCF Done: -347.708800236 Eh
Zero-point correction 0.164529 Eh
Thermal correction to Energy 0.173967 Eh
Thermal correction to Enthalpy 0.174911 Eh
Thermal correction to Gibbs Free Energy 0.131481 Eh
Sum of electronic and zero-point Energies -347.544272 Eh
Sum of electronic and thermal Energies -347.534833 Eh
Sum of electronic and thermal Enthalpies -347.533889 Eh
Sum of electronic and thermal Free Energies -347.577319 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0015 -0.1883 0.0006 0.1883

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.3429 -40.5109 -48.2955 -0.0006 2.7976 0.0009

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