GENERAL INFO

Title: 000235030
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137782
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H26O2
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: -774.669682488 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0164 1.6097 -0.0535 1.6107

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0082 -122.0326 -108.3646 0.1423 -0.0075 -0.5842

JOB |

Energies

Energy Value Units
SCF Done: -774.669696109 Eh
Zero-point correction 0.380341 Eh
Thermal correction to Energy 0.401745 Eh
Thermal correction to Enthalpy 0.402689 Eh
Thermal correction to Gibbs Free Energy 0.332089 Eh
Sum of electronic and zero-point Energies -774.289355 Eh
Sum of electronic and thermal Energies -774.267952 Eh
Sum of electronic and thermal Enthalpies -774.267007 Eh
Sum of electronic and thermal Free Energies -774.337607 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0020 1.6107 0.0050 1.6107

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0081 -121.9124 -108.4124 0.0036 -0.0004 0.9600

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