GENERAL INFO

Title: 000099743
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63261
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: -699.565566347 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4536 -1.0832 -0.5320 1.2892

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8609 -101.8429 -99.1994 7.3754 3.0876 3.6391

JOB |

Energies

Energy Value Units
SCF Done: -699.565528228 Eh
Zero-point correction 0.379974 Eh
Thermal correction to Energy 0.399964 Eh
Thermal correction to Enthalpy 0.400909 Eh
Thermal correction to Gibbs Free Energy 0.328235 Eh
Sum of electronic and zero-point Energies -699.185554 Eh
Sum of electronic and thermal Energies -699.165564 Eh
Sum of electronic and thermal Enthalpies -699.164620 Eh
Sum of electronic and thermal Free Energies -699.237293 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4315 -1.1096 0.4945 1.2891

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9666 -101.1875 -99.4788 -7.5901 2.8917 -3.7569

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