GENERAL INFO

Title: 000166372
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103643
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 20 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: -807.235589943 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8821 -3.5135 1.1047 3.7872

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2252 -107.5148 -100.5368 1.1033 -4.6871 8.1146

JOB |

Energies

Energy Value Units
SCF Done: -807.235605377 Eh
Zero-point correction 0.309340 Eh
Thermal correction to Energy 0.327441 Eh
Thermal correction to Enthalpy 0.328386 Eh
Thermal correction to Gibbs Free Energy 0.263741 Eh
Sum of electronic and zero-point Energies -806.926265 Eh
Sum of electronic and thermal Energies -806.908164 Eh
Sum of electronic and thermal Enthalpies -806.907220 Eh
Sum of electronic and thermal Free Energies -806.971865 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0470 -3.4044 -1.2883 3.7876

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8994 -106.6375 -101.5010 -0.9791 -4.9061 -8.1179

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