GENERAL INFO

Title: 000042263
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31990
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: -743.593610299 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4621 -0.3029 1.1685 1.8961

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8367 -118.0658 -117.5927 -0.5538 9.0792 -0.0648

JOB |

Energies

Energy Value Units
SCF Done: -743.593618022 Eh
Zero-point correction 0.496222 Eh
Thermal correction to Energy 0.521111 Eh
Thermal correction to Enthalpy 0.522055 Eh
Thermal correction to Gibbs Free Energy 0.437886 Eh
Sum of electronic and zero-point Energies -743.097396 Eh
Sum of electronic and thermal Energies -743.072507 Eh
Sum of electronic and thermal Enthalpies -743.071563 Eh
Sum of electronic and thermal Free Energies -743.155732 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4603 -0.3320 -1.1630 1.8961

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8617 -118.0659 -117.5510 0.7724 9.1081 0.0732

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