GENERAL INFO

Title: 000029744
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22213
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: -382.392118890 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2002 -1.4106 -1.1948 1.8594

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.1584 -47.3687 -41.3453 -0.9859 -3.1403 1.0167

JOB |

Energies

Energy Value Units
SCF Done: -382.392100642 Eh
Zero-point correction 0.121278 Eh
Thermal correction to Energy 0.128694 Eh
Thermal correction to Enthalpy 0.129639 Eh
Thermal correction to Gibbs Free Energy 0.088823 Eh
Sum of electronic and zero-point Energies -382.270822 Eh
Sum of electronic and thermal Energies -382.263406 Eh
Sum of electronic and thermal Enthalpies -382.262462 Eh
Sum of electronic and thermal Free Energies -382.303277 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2333 1.5824 0.9484 1.8595

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.3517 -47.0926 -41.2478 0.6658 3.4511 2.0957

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