GENERAL INFO

Title: 000221711
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130732
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: -739.036836603 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7119 0.1473 1.5212 2.2948

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9288 -110.5039 -107.8885 2.3933 -2.2029 1.1283

JOB |

Energies

Energy Value Units
SCF Done: -739.036790380 Eh
Zero-point correction 0.423935 Eh
Thermal correction to Energy 0.445364 Eh
Thermal correction to Enthalpy 0.446308 Eh
Thermal correction to Gibbs Free Energy 0.370433 Eh
Sum of electronic and zero-point Energies -738.612856 Eh
Sum of electronic and thermal Energies -738.591426 Eh
Sum of electronic and thermal Enthalpies -738.590482 Eh
Sum of electronic and thermal Free Energies -738.666357 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6484 -0.6770 1.4454 2.2946

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5622 -108.8355 -107.7338 5.1629 -1.2361 -0.1689

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