GENERAL INFO

Title: 000107052
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86214
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: -738.806819854 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1268 -1.8127 -2.6487 3.2121

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0795 -114.9894 -116.9758 -4.1500 -6.5508 -5.4554

JOB |

Energies

Energy Value Units
SCF Done: -738.806895014 Eh
Zero-point correction 0.413413 Eh
Thermal correction to Energy 0.431319 Eh
Thermal correction to Enthalpy 0.432263 Eh
Thermal correction to Gibbs Free Energy 0.369317 Eh
Sum of electronic and zero-point Energies -738.393482 Eh
Sum of electronic and thermal Energies -738.375576 Eh
Sum of electronic and thermal Enthalpies -738.374632 Eh
Sum of electronic and thermal Free Energies -738.437578 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1344 1.6297 2.7651 3.2125

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0422 -114.2134 -117.8935 3.6622 6.7154 -5.2821

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