GENERAL INFO

Title: 000103504
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83669
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: -736.577302164 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2004 -0.4445 -0.3219 0.5843

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7976 -94.8375 -108.8199 -0.7744 4.0987 -1.2047

JOB |

Energies

Energy Value Units
SCF Done: -736.577284747 Eh
Zero-point correction 0.379926 Eh
Thermal correction to Energy 0.399945 Eh
Thermal correction to Enthalpy 0.400889 Eh
Thermal correction to Gibbs Free Energy 0.327410 Eh
Sum of electronic and zero-point Energies -736.197359 Eh
Sum of electronic and thermal Energies -736.177340 Eh
Sum of electronic and thermal Enthalpies -736.176396 Eh
Sum of electronic and thermal Free Energies -736.249875 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1846 0.4255 -0.3551 0.5842

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6322 -94.7612 -109.0901 -0.8851 -3.9132 0.3354

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