GENERAL INFO

Title: 000140083
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73977
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: -268.917457146 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6834 -3.1454 0.0230 3.2188

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.6259 -40.0620 -35.3901 0.3627 -0.0031 0.0313

JOB |

Energies

Energy Value Units
SCF Done: -268.917457457 Eh
Zero-point correction 0.091634 Eh
Thermal correction to Energy 0.098724 Eh
Thermal correction to Enthalpy 0.099668 Eh
Thermal correction to Gibbs Free Energy 0.060526 Eh
Sum of electronic and zero-point Energies -268.825823 Eh
Sum of electronic and thermal Energies -268.818733 Eh
Sum of electronic and thermal Enthalpies -268.817789 Eh
Sum of electronic and thermal Free Energies -268.856932 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6785 -3.1465 0.0038 3.2188

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.3991 -40.2189 -35.3898 0.8937 0.0059 -0.0034

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