GENERAL INFO

Title: 000089382
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58117
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -736.635912123 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9833 0.2450 -1.2944 1.6439

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2783 -105.2763 -107.4448 -6.8385 5.3522 -1.4017

JOB |

Energies

Energy Value Units
SCF Done: -736.635909267 Eh
Zero-point correction 0.375174 Eh
Thermal correction to Energy 0.395855 Eh
Thermal correction to Enthalpy 0.396799 Eh
Thermal correction to Gibbs Free Energy 0.325145 Eh
Sum of electronic and zero-point Energies -736.260736 Eh
Sum of electronic and thermal Energies -736.240054 Eh
Sum of electronic and thermal Enthalpies -736.239110 Eh
Sum of electronic and thermal Free Energies -736.310764 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9977 0.0831 -1.3038 1.6439

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3197 -107.2840 -107.3373 -4.5117 5.6682 -0.3778

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