GENERAL INFO

Title: 000162184
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100320
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 24 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: -734.472773259 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9517 -2.6954 -0.6185 2.9246

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3583 -95.6497 -100.5469 10.0225 3.2406 -0.9278

JOB |

Energies

Energy Value Units
SCF Done: -734.472799774 Eh
Zero-point correction 0.350891 Eh
Thermal correction to Energy 0.368698 Eh
Thermal correction to Enthalpy 0.369642 Eh
Thermal correction to Gibbs Free Energy 0.305864 Eh
Sum of electronic and zero-point Energies -734.121908 Eh
Sum of electronic and thermal Energies -734.104102 Eh
Sum of electronic and thermal Enthalpies -734.103158 Eh
Sum of electronic and thermal Free Energies -734.166936 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0521 -2.6396 0.6911 2.9243

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7138 -96.3697 -100.4610 -9.7086 3.5576 0.8291

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