GENERAL INFO

Title: 000221712
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130731
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: -739.039440801 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8587 0.8987 1.4575 2.5272

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0041 -106.6742 -111.3046 2.1304 5.6092 0.6424

JOB |

Energies

Energy Value Units
SCF Done: -739.039348946 Eh
Zero-point correction 0.423614 Eh
Thermal correction to Energy 0.444958 Eh
Thermal correction to Enthalpy 0.445902 Eh
Thermal correction to Gibbs Free Energy 0.369170 Eh
Sum of electronic and zero-point Energies -738.615735 Eh
Sum of electronic and thermal Energies -738.594391 Eh
Sum of electronic and thermal Enthalpies -738.593447 Eh
Sum of electronic and thermal Free Energies -738.670179 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8760 0.5855 1.5898 2.5278

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9111 -109.2906 -108.5542 -3.8771 -5.0862 -1.9172

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