GENERAL INFO

Title: 000069392
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42289
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: -232.086823911 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4972 -1.7343 -0.0499 1.8049

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.4792 -32.6546 -31.3160 2.0566 0.0246 -1.6448

JOB |

Energies

Energy Value Units
SCF Done: -232.086838270 Eh
Zero-point correction 0.110141 Eh
Thermal correction to Energy 0.116662 Eh
Thermal correction to Enthalpy 0.117606 Eh
Thermal correction to Gibbs Free Energy 0.080255 Eh
Sum of electronic and zero-point Energies -231.976697 Eh
Sum of electronic and thermal Energies -231.970177 Eh
Sum of electronic and thermal Enthalpies -231.969232 Eh
Sum of electronic and thermal Free Energies -232.006584 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5155 1.4652 0.9193 1.8049

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.5364 -30.9895 -33.1155 -1.5604 -0.8954 -1.4280

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