GENERAL INFO

Title: 000128310
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66170
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: -887.871986486 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5076 -0.9019 0.3621 3.6398

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.1271 -123.0833 -123.4609 -23.8364 12.0306 5.0260

JOB |

Energies

Energy Value Units
SCF Done: -887.871967754 Eh
Zero-point correction 0.390184 Eh
Thermal correction to Energy 0.414427 Eh
Thermal correction to Enthalpy 0.415372 Eh
Thermal correction to Gibbs Free Energy 0.329440 Eh
Sum of electronic and zero-point Energies -887.481784 Eh
Sum of electronic and thermal Energies -887.457540 Eh
Sum of electronic and thermal Enthalpies -887.456596 Eh
Sum of electronic and thermal Free Energies -887.542528 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4992 0.9430 0.3391 3.6399

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.1014 -123.9387 -123.2569 -24.6234 -11.5736 -5.1556

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