GENERAL INFO

Title: 000141093
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73624
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: -270.133331371 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8148 1.5764 -0.0001 1.7745

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.0353 -33.5907 -40.6582 -1.4400 0.0001 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -270.133330635 Eh
Zero-point correction 0.114452 Eh
Thermal correction to Energy 0.121956 Eh
Thermal correction to Enthalpy 0.122900 Eh
Thermal correction to Gibbs Free Energy 0.083059 Eh
Sum of electronic and zero-point Energies -270.018879 Eh
Sum of electronic and thermal Energies -270.011374 Eh
Sum of electronic and thermal Enthalpies -270.010430 Eh
Sum of electronic and thermal Free Energies -270.050272 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8222 1.5726 -0.0001 1.7745

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.1347 -33.6883 -40.6582 -1.5584 0.0001 -0.0005

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