GENERAL INFO

Title: 000101562
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82584
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 8 O 4
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: -457.546489308 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0687 1.1816 0.3464 2.4074

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.2878 -46.8508 -52.6315 -0.7275 -1.7747 -0.4564

JOB |

Energies

Energy Value Units
SCF Done: -457.546509326 Eh
Zero-point correction 0.125352 Eh
Thermal correction to Energy 0.133638 Eh
Thermal correction to Enthalpy 0.134582 Eh
Thermal correction to Gibbs Free Energy 0.092668 Eh
Sum of electronic and zero-point Energies -457.421158 Eh
Sum of electronic and thermal Energies -457.412871 Eh
Sum of electronic and thermal Enthalpies -457.411927 Eh
Sum of electronic and thermal Free Energies -457.453841 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9639 -1.2983 -0.5027 2.4073

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.8101 -46.6606 -52.5054 1.2958 2.4616 -0.0388

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