GENERAL INFO

Title: 000012262
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6506
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: -347.723817724 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9236 -1.6213 1.0962 2.1641

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.1158 -45.2432 -44.7016 -5.7034 -0.7821 -2.6992

JOB |

Energies

Energy Value Units
SCF Done: -347.723798888 Eh
Zero-point correction 0.165148 Eh
Thermal correction to Energy 0.174500 Eh
Thermal correction to Enthalpy 0.175444 Eh
Thermal correction to Gibbs Free Energy 0.131566 Eh
Sum of electronic and zero-point Energies -347.558651 Eh
Sum of electronic and thermal Energies -347.549299 Eh
Sum of electronic and thermal Enthalpies -347.548355 Eh
Sum of electronic and thermal Free Energies -347.592233 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8939 -1.4009 1.3865 2.1642

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.1762 -43.8434 -46.2812 0.2321 -5.8935 -2.1582

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