GENERAL INFO

Title: 000016418
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10659
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: -270.152528043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2380 -2.5644 -0.3070 2.8641

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.9764 -37.1480 -35.7063 5.5101 0.7858 -1.7717

JOB |

Energies

Energy Value Units
SCF Done: -270.152522437 Eh
Zero-point correction 0.115067 Eh
Thermal correction to Energy 0.122279 Eh
Thermal correction to Enthalpy 0.123223 Eh
Thermal correction to Gibbs Free Energy 0.083265 Eh
Sum of electronic and zero-point Energies -270.037455 Eh
Sum of electronic and thermal Energies -270.030244 Eh
Sum of electronic and thermal Enthalpies -270.029300 Eh
Sum of electronic and thermal Free Energies -270.069257 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2047 2.5754 -0.3455 2.8642

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.8295 -37.3058 -35.7504 5.6177 -0.7369 1.6545

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