GENERAL INFO

Title: 000221943
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130353
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H28O2
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: -737.843289483 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3254 1.9072 -0.4791 1.9932

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4257 -104.9806 -108.8228 1.3906 1.4026 -1.6987

JOB |

Energies

Energy Value Units
SCF Done: -737.843231879 Eh
Zero-point correction 0.405070 Eh
Thermal correction to Energy 0.423612 Eh
Thermal correction to Enthalpy 0.424556 Eh
Thermal correction to Gibbs Free Energy 0.358513 Eh
Sum of electronic and zero-point Energies -737.438162 Eh
Sum of electronic and thermal Energies -737.419620 Eh
Sum of electronic and thermal Enthalpies -737.418675 Eh
Sum of electronic and thermal Free Energies -737.484719 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3094 1.9241 0.4204 1.9936

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4677 -104.8960 -108.9433 -1.2263 1.4520 1.5650

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