GENERAL INFO

Title: 000138440
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72119
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 8 O 2
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: -345.319923904 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3007 -1.3001 0.5867 1.4577

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.0942 -44.8657 -42.4450 -0.9731 2.3945 2.3370

JOB |

Energies

Energy Value Units
SCF Done: -345.319916241 Eh
Zero-point correction 0.121659 Eh
Thermal correction to Energy 0.129037 Eh
Thermal correction to Enthalpy 0.129981 Eh
Thermal correction to Gibbs Free Energy 0.089044 Eh
Sum of electronic and zero-point Energies -345.198257 Eh
Sum of electronic and thermal Energies -345.190879 Eh
Sum of electronic and thermal Enthalpies -345.189935 Eh
Sum of electronic and thermal Free Energies -345.230873 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3064 -1.4205 0.1142 1.4576

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.1269 -46.1183 -41.1935 -1.7190 1.9642 0.9859

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