GENERAL INFO

Title: 000087980
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56813
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 26 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: -699.559202103 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7444 -1.8016 -0.1201 1.9530

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9671 -108.8406 -109.2047 3.1687 0.8874 0.1026

JOB |

Energies

Energy Value Units
SCF Done: -699.559180539 Eh
Zero-point correction 0.378582 Eh
Thermal correction to Energy 0.398516 Eh
Thermal correction to Enthalpy 0.399460 Eh
Thermal correction to Gibbs Free Energy 0.332807 Eh
Sum of electronic and zero-point Energies -699.180598 Eh
Sum of electronic and thermal Energies -699.160665 Eh
Sum of electronic and thermal Enthalpies -699.159721 Eh
Sum of electronic and thermal Free Energies -699.226374 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7284 -1.7888 0.2870 1.9526

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9853 -108.8303 -109.2364 -3.2403 0.9478 -0.0287

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