GENERAL INFO

Title: 000008080
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5572
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 8 O 1
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: -270.166299771 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6554 0.7564 -0.3470 1.8528

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.4678 -32.4353 -37.6983 -0.6485 -0.2228 -0.7383

JOB |

Energies

Energy Value Units
SCF Done: -270.166278483 Eh
Zero-point correction 0.119806 Eh
Thermal correction to Energy 0.125205 Eh
Thermal correction to Enthalpy 0.126149 Eh
Thermal correction to Gibbs Free Energy 0.091225 Eh
Sum of electronic and zero-point Energies -270.046473 Eh
Sum of electronic and thermal Energies -270.041073 Eh
Sum of electronic and thermal Enthalpies -270.040129 Eh
Sum of electronic and thermal Free Energies -270.075053 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7274 -0.5795 0.3368 1.8529

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.3624 -32.6812 -37.7182 1.1716 0.1782 -0.6804

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