GENERAL INFO

Title: 000172173
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107846
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 28 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: -813.946725795 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8082 -0.3363 0.4211 2.8595

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.5163 -113.5612 -121.1761 8.4427 -6.6233 0.9558

JOB |

Energies

Energy Value Units
SCF Done: -813.946733301 Eh
Zero-point correction 0.412906 Eh
Thermal correction to Energy 0.434309 Eh
Thermal correction to Enthalpy 0.435253 Eh
Thermal correction to Gibbs Free Energy 0.358983 Eh
Sum of electronic and zero-point Energies -813.533827 Eh
Sum of electronic and thermal Energies -813.512424 Eh
Sum of electronic and thermal Enthalpies -813.511480 Eh
Sum of electronic and thermal Free Energies -813.587750 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8130 -0.2637 -0.4401 2.8594

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.8699 -113.0814 -121.2995 -7.3474 -7.0233 -0.6983

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