GENERAL INFO

Title: 000080497
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50665
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: -699.570527172 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9344 -1.5920 -0.1515 1.8522

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2547 -95.8320 -109.7522 -2.3474 -0.6121 1.7730

JOB |

Energies

Energy Value Units
SCF Done: -699.570485133 Eh
Zero-point correction 0.378503 Eh
Thermal correction to Energy 0.398368 Eh
Thermal correction to Enthalpy 0.399312 Eh
Thermal correction to Gibbs Free Energy 0.332448 Eh
Sum of electronic and zero-point Energies -699.191983 Eh
Sum of electronic and thermal Energies -699.172117 Eh
Sum of electronic and thermal Enthalpies -699.171173 Eh
Sum of electronic and thermal Free Energies -699.238037 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8515 1.6369 -0.1644 1.8524

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9979 -96.0911 -109.6761 -2.8334 0.7685 -2.0001

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