GENERAL INFO

Title: 000012362
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12817
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 10 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: -383.579104090 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0010 0.0458 -1.7925 1.7931

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.2547 -39.5085 -47.9436 -1.3512 -0.0352 0.2140

JOB |

Energies

Energy Value Units
SCF Done: -383.579131079 Eh
Zero-point correction 0.141946 Eh
Thermal correction to Energy 0.151127 Eh
Thermal correction to Enthalpy 0.152071 Eh
Thermal correction to Gibbs Free Energy 0.107221 Eh
Sum of electronic and zero-point Energies -383.437185 Eh
Sum of electronic and thermal Energies -383.428004 Eh
Sum of electronic and thermal Enthalpies -383.427060 Eh
Sum of electronic and thermal Free Energies -383.471910 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0020 0.0042 1.7929 1.7930

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.1365 -39.6211 -47.8782 1.1959 0.0001 -0.0100

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