GENERAL INFO

Title: 000168712
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103028
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: -382.378542551 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5291 -1.7880 0.9949 2.5544

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.5451 -40.1522 -43.3221 2.6015 6.1730 -1.6178

JOB |

Energies

Energy Value Units
SCF Done: -382.378533627 Eh
Zero-point correction 0.118399 Eh
Thermal correction to Energy 0.127163 Eh
Thermal correction to Enthalpy 0.128107 Eh
Thermal correction to Gibbs Free Energy 0.083413 Eh
Sum of electronic and zero-point Energies -382.260135 Eh
Sum of electronic and thermal Energies -382.251371 Eh
Sum of electronic and thermal Enthalpies -382.250426 Eh
Sum of electronic and thermal Free Energies -382.295120 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5384 1.8863 0.7743 2.5543

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.4971 -39.9533 -43.6375 1.9295 -6.4992 1.0890

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