GENERAL INFO

Title: 000140834
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73822
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: -232.117227840 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4974 2.2634 -0.0938 2.3193

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.1133 -32.0306 -33.2252 -3.5036 0.4090 -0.1713

JOB |

Energies

Energy Value Units
SCF Done: -232.117239030 Eh
Zero-point correction 0.109627 Eh
Thermal correction to Energy 0.116604 Eh
Thermal correction to Enthalpy 0.117548 Eh
Thermal correction to Gibbs Free Energy 0.079340 Eh
Sum of electronic and zero-point Energies -232.007612 Eh
Sum of electronic and thermal Energies -232.000635 Eh
Sum of electronic and thermal Enthalpies -231.999691 Eh
Sum of electronic and thermal Free Energies -232.037899 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6506 2.2263 -0.0108 2.3194

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.6395 -32.7977 -33.2471 -3.0555 0.0324 0.0084

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