GENERAL INFO

Title: 000116363
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93582
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 32 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: -816.350038172 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2886 0.8813 1.1212 1.4550

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0240 -122.8081 -127.3294 -3.5773 -7.2439 8.7836

JOB |

Energies

Energy Value Units
SCF Done: -816.350057417 Eh
Zero-point correction 0.454191 Eh
Thermal correction to Energy 0.479282 Eh
Thermal correction to Enthalpy 0.480226 Eh
Thermal correction to Gibbs Free Energy 0.393433 Eh
Sum of electronic and zero-point Energies -815.895867 Eh
Sum of electronic and thermal Energies -815.870776 Eh
Sum of electronic and thermal Enthalpies -815.869832 Eh
Sum of electronic and thermal Free Energies -815.956624 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3220 -0.7326 -1.2151 1.4549

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6287 -132.3428 -118.3591 -6.1632 -5.8384 4.8350

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