GENERAL INFO

Title: 000017218
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11869
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 36 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: -743.586696255 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3415 -1.0481 -1.3102 1.7123

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5228 -111.3383 -119.3251 -9.9582 -10.7956 -0.7368

JOB |

Energies

Energy Value Units
SCF Done: -743.586752403 Eh
Zero-point correction 0.495974 Eh
Thermal correction to Energy 0.520141 Eh
Thermal correction to Enthalpy 0.521085 Eh
Thermal correction to Gibbs Free Energy 0.438835 Eh
Sum of electronic and zero-point Energies -743.090778 Eh
Sum of electronic and thermal Energies -743.066611 Eh
Sum of electronic and thermal Enthalpies -743.065667 Eh
Sum of electronic and thermal Free Energies -743.147917 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3411 1.2026 -1.1702 1.7123

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5235 -111.6948 -118.9778 -11.2317 9.4841 1.6996

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