GENERAL INFO

Title: 000013587
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9922
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: -268.972957861 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2878 -0.7071 0.0752 1.4711

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.3688 -31.7642 -38.3490 2.7267 -0.2201 -0.5697

JOB |

Energies

Energy Value Units
SCF Done: -268.972958702 Eh
Zero-point correction 0.095648 Eh
Thermal correction to Energy 0.101124 Eh
Thermal correction to Enthalpy 0.102068 Eh
Thermal correction to Gibbs Free Energy 0.066849 Eh
Sum of electronic and zero-point Energies -268.877311 Eh
Sum of electronic and thermal Energies -268.871835 Eh
Sum of electronic and thermal Enthalpies -268.870890 Eh
Sum of electronic and thermal Free Energies -268.906110 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2744 0.7346 0.0005 1.4710

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.4064 -31.8032 -38.3978 -2.7921 0.0011 -0.0001

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