GENERAL INFO

Title: 000172207
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107840
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 26 O 2
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: -774.639643269 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7383 -0.4151 0.2521 0.8837

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6708 -105.8534 -112.9987 0.2693 0.4728 0.0924

JOB |

Energies

Energy Value Units
SCF Done: -774.639611780 Eh
Zero-point correction 0.380569 Eh
Thermal correction to Energy 0.401986 Eh
Thermal correction to Enthalpy 0.402930 Eh
Thermal correction to Gibbs Free Energy 0.331386 Eh
Sum of electronic and zero-point Energies -774.259042 Eh
Sum of electronic and thermal Energies -774.237626 Eh
Sum of electronic and thermal Enthalpies -774.236682 Eh
Sum of electronic and thermal Free Energies -774.308226 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7730 -0.3689 -0.2168 0.8836

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9591 -105.7337 -112.9869 -0.5405 0.1311 -0.3044

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