GENERAL INFO

Title: 000101087
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81061
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 34 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: -817.559745845 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8958 0.9504 -1.4863 1.9786

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6960 -118.1042 -126.8265 -8.2320 5.1278 5.0514

JOB |

Energies

Energy Value Units
SCF Done: -817.559724283 Eh
Zero-point correction 0.478565 Eh
Thermal correction to Energy 0.503620 Eh
Thermal correction to Enthalpy 0.504564 Eh
Thermal correction to Gibbs Free Energy 0.420317 Eh
Sum of electronic and zero-point Energies -817.081159 Eh
Sum of electronic and thermal Energies -817.056104 Eh
Sum of electronic and thermal Enthalpies -817.055160 Eh
Sum of electronic and thermal Free Energies -817.139407 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9932 0.8107 -1.5073 1.9787

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3689 -116.4489 -127.0796 -7.5359 5.9610 4.2212

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