GENERAL INFO

Title: 000140447
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72707
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: -230.863498776 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3992 -0.2558 -2.0199 2.0748

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.1401 -30.2711 -31.2693 1.0864 3.8243 -0.6648

JOB |

Energies

Energy Value Units
SCF Done: -230.863495339 Eh
Zero-point correction 0.086535 Eh
Thermal correction to Energy 0.092722 Eh
Thermal correction to Enthalpy 0.093666 Eh
Thermal correction to Gibbs Free Energy 0.057203 Eh
Sum of electronic and zero-point Energies -230.776960 Eh
Sum of electronic and thermal Energies -230.770774 Eh
Sum of electronic and thermal Enthalpies -230.769830 Eh
Sum of electronic and thermal Free Energies -230.806292 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3412 -1.6090 1.2648 2.0748

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.4394 -30.2931 -31.1536 2.7302 -2.8192 0.7069

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