GENERAL INFO

Title: 000181263
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106257
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 22 O 4
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: -960.659887814 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8389 1.0841 -5.6240 6.0155

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.0758 -123.4859 -129.5641 -17.3251 6.4954 2.3946

JOB |

Energies

Energy Value Units
SCF Done: -960.659868468 Eh
Zero-point correction 0.355987 Eh
Thermal correction to Energy 0.376283 Eh
Thermal correction to Enthalpy 0.377227 Eh
Thermal correction to Gibbs Free Energy 0.305930 Eh
Sum of electronic and zero-point Energies -960.303881 Eh
Sum of electronic and thermal Energies -960.283585 Eh
Sum of electronic and thermal Enthalpies -960.282641 Eh
Sum of electronic and thermal Free Energies -960.353938 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9152 0.8926 -5.6322 6.0155

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2198 -123.6804 -129.6757 -17.3326 7.4408 1.9771

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