GENERAL INFO

Title: 000008023
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5626
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 8 O 1
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: -232.100140968 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2793 1.7741 -0.0280 2.1874

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.3456 -29.8201 -33.4207 0.1138 0.0931 0.0338

JOB |

Energies

Energy Value Units
SCF Done: -232.100141467 Eh
Zero-point correction 0.110233 Eh
Thermal correction to Energy 0.116848 Eh
Thermal correction to Enthalpy 0.117793 Eh
Thermal correction to Gibbs Free Energy 0.079925 Eh
Sum of electronic and zero-point Energies -231.989909 Eh
Sum of electronic and thermal Energies -231.983293 Eh
Sum of electronic and thermal Enthalpies -231.982349 Eh
Sum of electronic and thermal Free Energies -232.020216 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2823 1.7722 -0.0012 2.1874

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.5624 -29.9148 -33.4188 -0.0737 0.0092 -0.0149

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