GENERAL INFO

Title: 000080507
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50589
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: -382.402933145 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1785 3.2553 -0.0322 3.2603

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.0443 -47.5942 -40.9111 3.0131 -0.0555 0.0157

JOB |

Energies

Energy Value Units
SCF Done: -382.402933875 Eh
Zero-point correction 0.118568 Eh
Thermal correction to Energy 0.127459 Eh
Thermal correction to Enthalpy 0.128403 Eh
Thermal correction to Gibbs Free Energy 0.083752 Eh
Sum of electronic and zero-point Energies -382.284366 Eh
Sum of electronic and thermal Energies -382.275475 Eh
Sum of electronic and thermal Enthalpies -382.274531 Eh
Sum of electronic and thermal Free Energies -382.319182 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1162 -3.2581 0.0235 3.2603

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.9312 -47.8700 -40.9110 -2.5688 0.0421 -0.0053

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