GENERAL INFO

Title: 000192736
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135162
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H30O2
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: -739.061993957 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0149 1.3147 -0.5643 1.4307

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3945 -113.8735 -110.1865 -2.6393 1.4431 2.8012

JOB |

Energies

Energy Value Units
SCF Done: -739.061957114 Eh
Zero-point correction 0.422159 Eh
Thermal correction to Energy 0.444221 Eh
Thermal correction to Enthalpy 0.445165 Eh
Thermal correction to Gibbs Free Energy 0.367917 Eh
Sum of electronic and zero-point Energies -738.639798 Eh
Sum of electronic and thermal Energies -738.617736 Eh
Sum of electronic and thermal Enthalpies -738.616792 Eh
Sum of electronic and thermal Free Energies -738.694040 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0470 1.3145 0.5632 1.4308

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5309 -113.6303 -110.2270 2.9928 1.5124 -2.7834

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