GENERAL INFO

Title: 000112639
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87981
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: -736.646372948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3029 -1.2990 1.4079 2.3167

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5082 -108.1639 -105.8883 -2.8685 4.1323 4.5687

JOB |

Energies

Energy Value Units
SCF Done: -736.646334127 Eh
Zero-point correction 0.379922 Eh
Thermal correction to Energy 0.398732 Eh
Thermal correction to Enthalpy 0.399676 Eh
Thermal correction to Gibbs Free Energy 0.331171 Eh
Sum of electronic and zero-point Energies -736.266412 Eh
Sum of electronic and thermal Energies -736.247602 Eh
Sum of electronic and thermal Enthalpies -736.246658 Eh
Sum of electronic and thermal Free Energies -736.315163 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2900 1.0982 1.5800 2.3166

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8787 -106.9001 -107.2661 -2.5228 -4.7310 -4.6569

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