GENERAL INFO

Title: 000013586
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9923
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 6 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: -230.863156208 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0633 2.3419 0.5276 2.4014

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.5004 -31.0587 -29.9901 2.1403 0.0963 -2.4131

JOB |

Energies

Energy Value Units
SCF Done: -230.863153666 Eh
Zero-point correction 0.088073 Eh
Thermal correction to Energy 0.093349 Eh
Thermal correction to Enthalpy 0.094293 Eh
Thermal correction to Gibbs Free Energy 0.059926 Eh
Sum of electronic and zero-point Energies -230.775081 Eh
Sum of electronic and thermal Energies -230.769805 Eh
Sum of electronic and thermal Enthalpies -230.768860 Eh
Sum of electronic and thermal Free Energies -230.803227 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1798 2.1014 1.1482 2.4014

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.6847 -29.9160 -31.0410 2.2959 1.0661 -2.0366

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