GENERAL INFO

Title: 000236079
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136703
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H28O2
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld
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: -737.851425099 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1512 0.4171 -1.7778 2.1587

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1602 -110.5785 -107.3129 -0.5252 0.9608 2.3340

JOB |

Energies

Energy Value Units
SCF Done: -737.851424440 Eh
Zero-point correction 0.403861 Eh
Thermal correction to Energy 0.422869 Eh
Thermal correction to Enthalpy 0.423813 Eh
Thermal correction to Gibbs Free Energy 0.357055 Eh
Sum of electronic and zero-point Energies -737.447563 Eh
Sum of electronic and thermal Energies -737.428555 Eh
Sum of electronic and thermal Enthalpies -737.427611 Eh
Sum of electronic and thermal Free Energies -737.494369 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1407 0.4230 1.7832 2.1587

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2269 -110.5250 -107.3863 0.7116 0.9948 -2.4292

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