GENERAL INFO

Title: 000172941
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105645
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 30 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: -739.999339397 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8948 0.2389 1.3650 1.6495

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7416 -111.3470 -116.1477 0.9373 -1.9317 0.7660

JOB |

Energies

Energy Value Units
SCF Done: -739.999480961 Eh
Zero-point correction 0.435130 Eh
Thermal correction to Energy 0.453490 Eh
Thermal correction to Enthalpy 0.454434 Eh
Thermal correction to Gibbs Free Energy 0.392246 Eh
Sum of electronic and zero-point Energies -739.564351 Eh
Sum of electronic and thermal Energies -739.545991 Eh
Sum of electronic and thermal Enthalpies -739.545047 Eh
Sum of electronic and thermal Free Energies -739.607235 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8751 -0.1960 1.3846 1.6496

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6595 -111.3848 -116.1269 1.0021 1.8480 -0.9700

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