GENERAL INFO

Title: 000084404
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54970
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: -887.920090760 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6074 2.1422 -1.3873 3.6486

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0041 -111.7900 -122.8105 -7.0626 -9.5635 -0.0726

JOB |

Energies

Energy Value Units
SCF Done: -887.920064426 Eh
Zero-point correction 0.391093 Eh
Thermal correction to Energy 0.413638 Eh
Thermal correction to Enthalpy 0.414582 Eh
Thermal correction to Gibbs Free Energy 0.338717 Eh
Sum of electronic and zero-point Energies -887.528972 Eh
Sum of electronic and thermal Energies -887.506426 Eh
Sum of electronic and thermal Enthalpies -887.505482 Eh
Sum of electronic and thermal Free Energies -887.581348 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6669 -1.9607 1.5348 3.6486

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8991 -112.8695 -124.1000 8.2410 10.1559 -1.1334

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