GENERAL INFO

Title: 000020138
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15046
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: -230.915109908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5165 -1.0505 0.0021 4.6371

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.3702 -27.6581 -31.2423 1.7199 -0.0056 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -230.915110103 Eh
Zero-point correction 0.087562 Eh
Thermal correction to Energy 0.093450 Eh
Thermal correction to Enthalpy 0.094394 Eh
Thermal correction to Gibbs Free Energy 0.058786 Eh
Sum of electronic and zero-point Energies -230.827548 Eh
Sum of electronic and thermal Energies -230.821660 Eh
Sum of electronic and thermal Enthalpies -230.820716 Eh
Sum of electronic and thermal Free Energies -230.856324 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5005 1.1172 -0.0007 4.6371

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.0352 -27.7120 -31.2423 -1.9394 0.0036 0.0017

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