GENERAL INFO

Title: 000021205
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14486
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 34 O 2
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: -817.554722880 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2450 1.4976 0.1810 1.5283

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9075 -128.1148 -119.3855 10.6203 3.6191 -0.8595

JOB |

Energies

Energy Value Units
SCF Done: -817.554709923 Eh
Zero-point correction 0.477578 Eh
Thermal correction to Energy 0.503214 Eh
Thermal correction to Enthalpy 0.504158 Eh
Thermal correction to Gibbs Free Energy 0.416139 Eh
Sum of electronic and zero-point Energies -817.077132 Eh
Sum of electronic and thermal Energies -817.051496 Eh
Sum of electronic and thermal Enthalpies -817.050552 Eh
Sum of electronic and thermal Free Energies -817.138571 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2430 1.5082 0.0338 1.5280

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9305 -128.1790 -119.2729 11.0886 2.5996 0.0951

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