GENERAL INFO

Title: 000093000
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59587
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: -347.719459239 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5446 2.5260 0.2741 2.9735

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.5170 -44.8648 -45.1879 3.0450 3.6118 1.0349

JOB |

Energies

Energy Value Units
SCF Done: -347.719460868 Eh
Zero-point correction 0.165888 Eh
Thermal correction to Energy 0.175159 Eh
Thermal correction to Enthalpy 0.176103 Eh
Thermal correction to Gibbs Free Energy 0.131934 Eh
Sum of electronic and zero-point Energies -347.553573 Eh
Sum of electronic and thermal Energies -347.544302 Eh
Sum of electronic and thermal Enthalpies -347.543358 Eh
Sum of electronic and thermal Free Energies -347.587527 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5234 -2.5347 -0.3094 2.9735

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.5563 -44.8872 -45.1855 -3.0351 -3.6057 1.0256

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