GENERAL INFO

Title: 000092162
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60190
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: -232.095998666 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0220 -2.1106 -1.5038 2.5916

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.9441 -34.1458 -31.0713 0.0788 0.0126 -2.3090

JOB |

Energies

Energy Value Units
SCF Done: -232.096032100 Eh
Zero-point correction 0.110866 Eh
Thermal correction to Energy 0.116915 Eh
Thermal correction to Enthalpy 0.117859 Eh
Thermal correction to Gibbs Free Energy 0.082048 Eh
Sum of electronic and zero-point Energies -231.985166 Eh
Sum of electronic and thermal Energies -231.979118 Eh
Sum of electronic and thermal Enthalpies -231.978173 Eh
Sum of electronic and thermal Free Energies -232.013985 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 1.8788 1.7850 2.5916

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.9427 -33.7445 -31.8381 -0.0012 -0.0005 -2.8217

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