GENERAL INFO

Title: 000095362
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61028
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: -347.730503418 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8003 -1.2022 -0.0874 3.0487

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.7124 -47.0519 -42.4629 -3.5744 0.9440 -2.8930

JOB |

Energies

Energy Value Units
SCF Done: -347.730474477 Eh
Zero-point correction 0.164761 Eh
Thermal correction to Energy 0.173904 Eh
Thermal correction to Enthalpy 0.174848 Eh
Thermal correction to Gibbs Free Energy 0.132413 Eh
Sum of electronic and zero-point Energies -347.565714 Eh
Sum of electronic and thermal Energies -347.556571 Eh
Sum of electronic and thermal Enthalpies -347.555627 Eh
Sum of electronic and thermal Free Energies -347.598062 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7022 1.4040 0.1510 3.0489

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.8768 -47.1591 -42.9286 3.4322 -1.0741 -3.0391

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