GENERAL INFO

Title: 000221523
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132776
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H8O
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: -270.121172149 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8149 1.0566 -1.4789 1.9919

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.2637 -38.2118 -35.8423 -0.7892 0.6604 -3.4739

JOB |

Energies

Energy Value Units
SCF Done: -270.121175170 Eh
Zero-point correction 0.114148 Eh
Thermal correction to Energy 0.120960 Eh
Thermal correction to Enthalpy 0.121904 Eh
Thermal correction to Gibbs Free Energy 0.082652 Eh
Sum of electronic and zero-point Energies -270.007027 Eh
Sum of electronic and thermal Energies -270.000215 Eh
Sum of electronic and thermal Enthalpies -269.999271 Eh
Sum of electronic and thermal Free Energies -270.038523 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8362 1.8079 -0.0019 1.9919

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.2536 -33.4388 -40.7052 0.9838 -0.0060 -0.0039

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