GENERAL INFO

Title: 000081597
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52906
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: -887.918019215 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9597 -0.2622 0.3602 1.0580

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0511 -124.0092 -124.5816 -16.2690 4.1834 2.0126

JOB |

Energies

Energy Value Units
SCF Done: -887.917989876 Eh
Zero-point correction 0.394800 Eh
Thermal correction to Energy 0.416537 Eh
Thermal correction to Enthalpy 0.417481 Eh
Thermal correction to Gibbs Free Energy 0.338133 Eh
Sum of electronic and zero-point Energies -887.523190 Eh
Sum of electronic and thermal Energies -887.501453 Eh
Sum of electronic and thermal Enthalpies -887.500509 Eh
Sum of electronic and thermal Free Energies -887.579857 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9575 -0.3135 0.3230 1.0580

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5249 -124.7297 -123.8883 -16.6510 1.4852 1.8455

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