GENERAL INFO

Title: 000232220
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139358
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H26O2
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: -736.621313175 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1815 -1.5062 0.2104 2.6593

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4370 -103.2972 -109.3041 0.0792 -0.4616 0.1879

JOB |

Energies

Energy Value Units
SCF Done: -736.621325959 Eh
Zero-point correction 0.381341 Eh
Thermal correction to Energy 0.399559 Eh
Thermal correction to Enthalpy 0.400504 Eh
Thermal correction to Gibbs Free Energy 0.335949 Eh
Sum of electronic and zero-point Energies -736.239985 Eh
Sum of electronic and thermal Energies -736.221767 Eh
Sum of electronic and thermal Enthalpies -736.220822 Eh
Sum of electronic and thermal Free Energies -736.285377 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1617 -1.5385 0.1797 2.6594

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8271 -103.3587 -109.2978 0.2010 -0.4655 0.3585

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