GENERAL INFO

Title: 000094094
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62001
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 32 O 1
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: -665.085633289 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0625 1.6805 -0.8126 1.8677

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2931 -106.4829 -103.9045 16.3262 -6.4686 1.0897

JOB |

Energies

Energy Value Units
SCF Done: -665.085642658 Eh
Zero-point correction 0.440812 Eh
Thermal correction to Energy 0.462898 Eh
Thermal correction to Enthalpy 0.463843 Eh
Thermal correction to Gibbs Free Energy 0.386830 Eh
Sum of electronic and zero-point Energies -664.644830 Eh
Sum of electronic and thermal Energies -664.622744 Eh
Sum of electronic and thermal Enthalpies -664.621800 Eh
Sum of electronic and thermal Free Energies -664.698813 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0618 1.7152 -0.7371 1.8679

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2805 -106.5837 -103.8368 16.5779 -5.7313 1.0099

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