GENERAL INFO

Title: 000283661
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178142
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: -736.661419424 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3336 1.3483 -0.3289 4.5504

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5722 -106.7601 -105.4704 12.6770 -5.9669 2.4323

JOB |

Energies

Energy Value Units
SCF Done: -736.661402911 Eh
Zero-point correction 0.380948 Eh
Thermal correction to Energy 0.399205 Eh
Thermal correction to Enthalpy 0.400149 Eh
Thermal correction to Gibbs Free Energy 0.336669 Eh
Sum of electronic and zero-point Energies -736.280455 Eh
Sum of electronic and thermal Energies -736.262198 Eh
Sum of electronic and thermal Enthalpies -736.261254 Eh
Sum of electronic and thermal Free Energies -736.324734 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3028 -1.4424 0.3352 4.5504

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7294 -107.2833 -105.4904 -12.8425 5.9558 2.5989

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