GENERAL INFO

Title: 000221145
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130221
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H8O2
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: -345.333437268 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4994 3.6510 0.5611 5.0882

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.2799 -44.2865 -40.7602 3.4538 -0.8342 -1.2586

JOB |

Energies

Energy Value Units
SCF Done: -345.333431150 Eh
Zero-point correction 0.121447 Eh
Thermal correction to Energy 0.128892 Eh
Thermal correction to Enthalpy 0.129836 Eh
Thermal correction to Gibbs Free Energy 0.090029 Eh
Sum of electronic and zero-point Energies -345.211984 Eh
Sum of electronic and thermal Energies -345.204540 Eh
Sum of electronic and thermal Enthalpies -345.203595 Eh
Sum of electronic and thermal Free Energies -345.243402 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1293 3.9816 -0.4944 5.0882

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.8015 -45.3640 -40.8121 -3.8346 -1.0244 1.1098

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