GENERAL INFO

Title: 000123223
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91486
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: -347.690703855 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0596 0.1281 -0.0280 0.1440

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.6819 -45.1041 -44.0828 6.3636 -0.0106 -0.0032

JOB |

Energies

Energy Value Units
SCF Done: -347.690703571 Eh
Zero-point correction 0.165335 Eh
Thermal correction to Energy 0.174926 Eh
Thermal correction to Enthalpy 0.175870 Eh
Thermal correction to Gibbs Free Energy 0.130282 Eh
Sum of electronic and zero-point Energies -347.525368 Eh
Sum of electronic and thermal Energies -347.515778 Eh
Sum of electronic and thermal Enthalpies -347.514834 Eh
Sum of electronic and thermal Free Energies -347.560422 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0579 -0.1288 0.0283 0.1440

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.5206 -45.2688 -44.0830 -6.2546 0.0231 0.0042

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