GENERAL INFO

Title: 000278600
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176824
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: -345.306098402 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0360 0.6716 -1.1126 1.3001

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.8357 -40.8471 -36.6759 0.6740 0.0560 2.0806

JOB |

Energies

Energy Value Units
SCF Done: -345.306112381 Eh
Zero-point correction 0.122393 Eh
Thermal correction to Energy 0.129366 Eh
Thermal correction to Enthalpy 0.130311 Eh
Thermal correction to Gibbs Free Energy 0.091215 Eh
Sum of electronic and zero-point Energies -345.183720 Eh
Sum of electronic and thermal Energies -345.176746 Eh
Sum of electronic and thermal Enthalpies -345.175802 Eh
Sum of electronic and thermal Free Energies -345.214897 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0010 0.9985 -0.8325 1.3000

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.8655 -41.4986 -35.6277 0.0096 0.0006 0.1714

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