GENERAL INFO

Title: 000078432
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53102
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: -383.595347677 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5991 1.7602 -0.8703 2.0529

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.7845 -42.6654 -37.3189 2.8428 0.7232 5.2642

JOB |

Energies

Energy Value Units
SCF Done: -383.595347962 Eh
Zero-point correction 0.142470 Eh
Thermal correction to Energy 0.151550 Eh
Thermal correction to Enthalpy 0.152495 Eh
Thermal correction to Gibbs Free Energy 0.108882 Eh
Sum of electronic and zero-point Energies -383.452877 Eh
Sum of electronic and thermal Energies -383.443798 Eh
Sum of electronic and thermal Enthalpies -383.442853 Eh
Sum of electronic and thermal Free Energies -383.486466 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4451 1.7678 -0.9442 2.0530

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.9665 -42.1205 -37.8134 -2.6369 -2.2068 5.0875

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