GENERAL INFO

Title: 000079346
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51409
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: -270.109008745 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7039 0.3253 1.3570 1.5629

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.8080 -34.7929 -36.0564 -1.6223 -4.5244 -1.9780

JOB |

Energies

Energy Value Units
SCF Done: -270.109012142 Eh
Zero-point correction 0.115393 Eh
Thermal correction to Energy 0.122917 Eh
Thermal correction to Enthalpy 0.123862 Eh
Thermal correction to Gibbs Free Energy 0.083871 Eh
Sum of electronic and zero-point Energies -269.993619 Eh
Sum of electronic and thermal Energies -269.986095 Eh
Sum of electronic and thermal Enthalpies -269.985150 Eh
Sum of electronic and thermal Free Energies -270.025141 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6904 0.2563 1.3786 1.5629

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.4482 -34.5954 -36.3817 -1.2897 -4.4237 -1.9115

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