GENERAL INFO

Title: 000174302
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105618
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -737.622447200 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0932 0.3466 1.7153 1.7524

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4652 -104.4402 -120.3411 -3.8596 -7.0839 -1.2570

JOB |

Energies

Energy Value Units
SCF Done: -737.622410672 Eh
Zero-point correction 0.386482 Eh
Thermal correction to Energy 0.406098 Eh
Thermal correction to Enthalpy 0.407042 Eh
Thermal correction to Gibbs Free Energy 0.339561 Eh
Sum of electronic and zero-point Energies -737.235928 Eh
Sum of electronic and thermal Energies -737.216313 Eh
Sum of electronic and thermal Enthalpies -737.215369 Eh
Sum of electronic and thermal Free Energies -737.282849 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0806 -0.2611 -1.7310 1.7524

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6397 -104.2358 -120.3185 3.5402 7.3471 -0.2708

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