GENERAL INFO

Title: 000122550
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91870
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: -737.603319262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5298 0.1612 -0.6342 3.5900

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9923 -105.0599 -110.1122 -0.6101 3.0902 -0.6520

JOB |

Energies

Energy Value Units
SCF Done: -737.603241112 Eh
Zero-point correction 0.387264 Eh
Thermal correction to Energy 0.405905 Eh
Thermal correction to Enthalpy 0.406850 Eh
Thermal correction to Gibbs Free Energy 0.342609 Eh
Sum of electronic and zero-point Energies -737.215977 Eh
Sum of electronic and thermal Energies -737.197336 Eh
Sum of electronic and thermal Enthalpies -737.196392 Eh
Sum of electronic and thermal Free Energies -737.260632 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5098 0.0456 0.7514 3.5896

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5018 -105.0152 -110.5460 -1.1145 -3.9699 -0.6587

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