GENERAL INFO

Title: 000034307
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21341
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 28 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: -738.812006576 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2696 1.2714 -0.7462 1.9455

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2930 -102.6926 -114.9802 -6.0017 1.4626 -3.4936

JOB |

Energies

Energy Value Units
SCF Done: -738.811997911 Eh
Zero-point correction 0.408595 Eh
Thermal correction to Energy 0.429865 Eh
Thermal correction to Enthalpy 0.430809 Eh
Thermal correction to Gibbs Free Energy 0.354857 Eh
Sum of electronic and zero-point Energies -738.403403 Eh
Sum of electronic and thermal Energies -738.382133 Eh
Sum of electronic and thermal Enthalpies -738.381189 Eh
Sum of electronic and thermal Free Energies -738.457141 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2470 1.2955 0.7428 1.9455

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6410 -103.2450 -114.8652 6.7994 1.6538 3.5486

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