GENERAL INFO

Title: 000265159
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166846
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H22O4
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: -808.449418473 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4754 -1.6341 0.6962 3.0467

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4927 -96.5958 -104.2552 -0.6354 -8.1583 5.8647

JOB |

Energies

Energy Value Units
SCF Done: -808.449397806 Eh
Zero-point correction 0.333447 Eh
Thermal correction to Energy 0.351605 Eh
Thermal correction to Enthalpy 0.352549 Eh
Thermal correction to Gibbs Free Energy 0.285585 Eh
Sum of electronic and zero-point Energies -808.115951 Eh
Sum of electronic and thermal Energies -808.097793 Eh
Sum of electronic and thermal Enthalpies -808.096849 Eh
Sum of electronic and thermal Free Energies -808.163813 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4791 -1.4797 0.9715 3.0461

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0990 -95.2114 -106.0543 -1.9263 -7.9310 4.3650

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