GENERAL INFO

Title: 000253378
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158234
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H16O4
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: -652.656789365 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4789 1.1952 -0.9825 2.1403

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1787 -70.6182 -82.9818 8.4785 4.3738 1.1794

JOB |

Energies

Energy Value Units
SCF Done: -652.656790980 Eh
Zero-point correction 0.240483 Eh
Thermal correction to Energy 0.256252 Eh
Thermal correction to Enthalpy 0.257196 Eh
Thermal correction to Gibbs Free Energy 0.195002 Eh
Sum of electronic and zero-point Energies -652.416308 Eh
Sum of electronic and thermal Energies -652.400539 Eh
Sum of electronic and thermal Enthalpies -652.399595 Eh
Sum of electronic and thermal Free Energies -652.461789 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4149 -1.2047 -1.0619 2.1403

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3812 -70.7485 -82.3906 8.6369 -4.4334 -1.1449

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