GENERAL INFO

Title: 000253762
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158069
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: -345.287074582 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9063 -0.2673 0.4474 1.0455

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.7880 -42.5814 -43.2415 -6.5681 1.6296 2.8353

JOB |

Energies

Energy Value Units
SCF Done: -345.287032430 Eh
Zero-point correction 0.123016 Eh
Thermal correction to Energy 0.129512 Eh
Thermal correction to Enthalpy 0.130456 Eh
Thermal correction to Gibbs Free Energy 0.092784 Eh
Sum of electronic and zero-point Energies -345.164017 Eh
Sum of electronic and thermal Energies -345.157520 Eh
Sum of electronic and thermal Enthalpies -345.156576 Eh
Sum of electronic and thermal Free Energies -345.194249 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9293 -0.1758 0.4453 1.0453

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.8863 -43.1624 -43.6026 -6.0968 1.7043 3.0182

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