GENERAL INFO

Title: 000094378
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61831
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 26 O 3
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: -887.890122784 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1430 -0.2347 -2.2779 2.5594

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8374 -108.4396 -130.1172 -7.7786 2.4173 8.8419

JOB |

Energies

Energy Value Units
SCF Done: -887.890094067 Eh
Zero-point correction 0.392390 Eh
Thermal correction to Energy 0.415736 Eh
Thermal correction to Enthalpy 0.416680 Eh
Thermal correction to Gibbs Free Energy 0.334574 Eh
Sum of electronic and zero-point Energies -887.497704 Eh
Sum of electronic and thermal Energies -887.474358 Eh
Sum of electronic and thermal Enthalpies -887.473414 Eh
Sum of electronic and thermal Free Energies -887.555520 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1472 -0.2963 -2.2683 2.5591

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4725 -107.8009 -130.7120 -7.5615 2.1413 8.2807

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