GENERAL INFO

Title: 000294864
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185906
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H8O3
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: -382.392864200 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1064 -0.5709 1.4011 3.4553

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.3765 -44.7675 -42.3837 4.0701 -1.8727 -0.3903

JOB |

Energies

Energy Value Units
SCF Done: -382.392853521 Eh
Zero-point correction 0.121793 Eh
Thermal correction to Energy 0.128159 Eh
Thermal correction to Enthalpy 0.129103 Eh
Thermal correction to Gibbs Free Energy 0.091172 Eh
Sum of electronic and zero-point Energies -382.271060 Eh
Sum of electronic and thermal Energies -382.264695 Eh
Sum of electronic and thermal Enthalpies -382.263751 Eh
Sum of electronic and thermal Free Energies -382.301682 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7965 0.9998 1.7661 3.4553

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.7125 -42.7633 -41.4594 2.7928 3.3376 0.8566

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