GENERAL INFO

Title: 000287530
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184811
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H26O3
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: -887.879819810 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3062 0.3637 -1.5740 4.5993

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.2170 -105.4604 -122.6667 8.6546 -13.3027 -8.6253

JOB |

Energies

Energy Value Units
SCF Done: -887.879808606 Eh
Zero-point correction 0.393548 Eh
Thermal correction to Energy 0.416438 Eh
Thermal correction to Enthalpy 0.417382 Eh
Thermal correction to Gibbs Free Energy 0.337825 Eh
Sum of electronic and zero-point Energies -887.486260 Eh
Sum of electronic and thermal Energies -887.463370 Eh
Sum of electronic and thermal Enthalpies -887.462426 Eh
Sum of electronic and thermal Free Energies -887.541984 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2670 0.8186 -1.5088 4.5993

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.1508 -102.4866 -126.3603 12.8946 -11.5660 -2.4032

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