GENERAL INFO

Title: 000246916
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151330
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: -345.288429568 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9658 0.5649 0.9577 1.4728

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.4074 -36.8431 -41.2254 -6.3358 4.3856 2.1193

JOB |

Energies

Energy Value Units
SCF Done: -345.288418600 Eh
Zero-point correction 0.122854 Eh
Thermal correction to Energy 0.129291 Eh
Thermal correction to Enthalpy 0.130236 Eh
Thermal correction to Gibbs Free Energy 0.092782 Eh
Sum of electronic and zero-point Energies -345.165565 Eh
Sum of electronic and thermal Energies -345.159127 Eh
Sum of electronic and thermal Enthalpies -345.158183 Eh
Sum of electronic and thermal Free Energies -345.195637 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0038 -0.5154 -0.9465 1.4728

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.2246 -37.8289 -41.5384 6.8772 -4.5673 2.4384

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