GENERAL INFO

Title: 000012301
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6467
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: -382.420740309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4644 3.0014 -0.0333 3.0373

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.5806 -47.0031 -41.1608 0.9163 -0.0363 -0.0059

JOB |

Energies

Energy Value Units
SCF Done: -382.420742313 Eh
Zero-point correction 0.119070 Eh
Thermal correction to Energy 0.127520 Eh
Thermal correction to Enthalpy 0.128465 Eh
Thermal correction to Gibbs Free Energy 0.084800 Eh
Sum of electronic and zero-point Energies -382.301672 Eh
Sum of electronic and thermal Energies -382.293222 Eh
Sum of electronic and thermal Enthalpies -382.292278 Eh
Sum of electronic and thermal Free Energies -382.335943 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4389 -3.0053 0.0198 3.0373

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.6512 -47.1312 -41.1609 -0.8516 0.0295 -0.0356

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