GENERAL INFO

Title: 000086113
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53787
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 24 O 1
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: -584.183919678 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5885 1.1942 1.1530 1.7612

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7081 -91.9782 -90.0138 -2.4885 -4.7471 -1.6447

JOB |

Energies

Energy Value Units
SCF Done: -584.183894763 Eh
Zero-point correction 0.342953 Eh
Thermal correction to Energy 0.358568 Eh
Thermal correction to Enthalpy 0.359513 Eh
Thermal correction to Gibbs Free Energy 0.302032 Eh
Sum of electronic and zero-point Energies -583.840942 Eh
Sum of electronic and thermal Energies -583.825326 Eh
Sum of electronic and thermal Enthalpies -583.824382 Eh
Sum of electronic and thermal Free Energies -583.881863 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6974 1.1876 -1.0973 1.7609

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3002 -92.5985 -89.8720 1.7972 -4.4483 1.9709

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