GENERAL INFO

Title: 000195107
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118748
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -925.947656743 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8336 -2.3840 0.1508 6.3038

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.9419 -125.1413 -126.1272 -3.3327 -20.2048 -2.6106

JOB |

Energies

Energy Value Units
SCF Done: -925.947687377 Eh
Zero-point correction 0.405953 Eh
Thermal correction to Energy 0.425396 Eh
Thermal correction to Enthalpy 0.426341 Eh
Thermal correction to Gibbs Free Energy 0.360295 Eh
Sum of electronic and zero-point Energies -925.541735 Eh
Sum of electronic and thermal Energies -925.522291 Eh
Sum of electronic and thermal Enthalpies -925.521347 Eh
Sum of electronic and thermal Free Energies -925.587392 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8300 2.3950 0.1052 6.3037

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.0869 -124.9573 -126.2595 -2.7237 20.3600 2.5360

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