GENERAL INFO

Title: 000088389
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56641
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 26 O 3
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: -887.928257775 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2163 -1.8708 1.3097 2.5874

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7606 -113.6729 -127.6165 8.8239 7.6836 -1.5551

JOB |

Energies

Energy Value Units
SCF Done: -887.928255199 Eh
Zero-point correction 0.392201 Eh
Thermal correction to Energy 0.415120 Eh
Thermal correction to Enthalpy 0.416065 Eh
Thermal correction to Gibbs Free Energy 0.338059 Eh
Sum of electronic and zero-point Energies -887.536054 Eh
Sum of electronic and thermal Energies -887.513135 Eh
Sum of electronic and thermal Enthalpies -887.512191 Eh
Sum of electronic and thermal Free Energies -887.590196 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2259 -1.8094 1.3844 2.5871

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9511 -114.5745 -128.6866 8.9723 7.2238 -2.4323

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