GENERAL INFO

Title: 000109639
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85171
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 26 O 2
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: -812.779762470 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3150 0.0778 -1.4103 1.4471

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5066 -109.0151 -124.3671 -6.2774 7.5729 3.6864

JOB |

Energies

Energy Value Units
SCF Done: -812.779698027 Eh
Zero-point correction 0.391431 Eh
Thermal correction to Energy 0.412652 Eh
Thermal correction to Enthalpy 0.413596 Eh
Thermal correction to Gibbs Free Energy 0.336692 Eh
Sum of electronic and zero-point Energies -812.388267 Eh
Sum of electronic and thermal Energies -812.367046 Eh
Sum of electronic and thermal Enthalpies -812.366102 Eh
Sum of electronic and thermal Free Energies -812.443006 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3271 0.0405 -1.4091 1.4472

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0966 -108.3399 -124.4192 -6.0946 7.7325 3.1394

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