GENERAL INFO

Title: 000138979
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71635
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 6 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: -268.932252554 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0905 -2.9320 0.0180 4.2601

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.5658 -38.1640 -34.9854 -5.4064 -0.0843 -0.0137

JOB |

Energies

Energy Value Units
SCF Done: -268.932253786 Eh
Zero-point correction 0.091693 Eh
Thermal correction to Energy 0.099287 Eh
Thermal correction to Enthalpy 0.100231 Eh
Thermal correction to Gibbs Free Energy 0.059238 Eh
Sum of electronic and zero-point Energies -268.840561 Eh
Sum of electronic and thermal Energies -268.832967 Eh
Sum of electronic and thermal Enthalpies -268.832023 Eh
Sum of electronic and thermal Free Energies -268.873016 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0126 3.0119 0.0258 4.2601

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.3068 -38.7680 -34.9852 -5.3203 0.0819 0.0040

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