GENERAL INFO

Title: 000021618
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14193
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 8 O 3
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: -382.390604721 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0211 0.6313 -0.6162 1.3494

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.1895 -36.9286 -40.8476 -3.5620 0.8622 0.1422

JOB |

Energies

Energy Value Units
SCF Done: -382.390607933 Eh
Zero-point correction 0.121599 Eh
Thermal correction to Energy 0.128081 Eh
Thermal correction to Enthalpy 0.129025 Eh
Thermal correction to Gibbs Free Energy 0.090751 Eh
Sum of electronic and zero-point Energies -382.269009 Eh
Sum of electronic and thermal Energies -382.262527 Eh
Sum of electronic and thermal Enthalpies -382.261583 Eh
Sum of electronic and thermal Free Energies -382.299857 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0175 0.6374 0.6159 1.3494

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.1198 -36.9087 -40.8785 3.5194 0.9121 -0.2160

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