GENERAL INFO

Title: 000013162
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10238
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 30 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: -663.901029918 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0011 2.7937 0.0813 2.7949

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4271 -109.1545 -100.6129 -0.0022 0.0105 -0.2733

JOB |

Energies

Energy Value Units
SCF Done: -663.901038527 Eh
Zero-point correction 0.417460 Eh
Thermal correction to Energy 0.439268 Eh
Thermal correction to Enthalpy 0.440212 Eh
Thermal correction to Gibbs Free Energy 0.362916 Eh
Sum of electronic and zero-point Energies -663.483578 Eh
Sum of electronic and thermal Energies -663.461771 Eh
Sum of electronic and thermal Enthalpies -663.460826 Eh
Sum of electronic and thermal Free Energies -663.538122 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -2.7949 0.0046 2.7949

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4271 -109.2355 -100.6042 0.0000 -0.0064 0.0132

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