GENERAL INFO

Title: 000185786
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110920
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 22 O 5
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: -1035.80956089 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4498 0.8711 -0.3650 4.5489

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.8450 -119.5762 -131.1288 10.8620 5.2736 -7.1697

JOB |

Energies

Energy Value Units
SCF Done: -1035.80943865 Eh
Zero-point correction 0.359450 Eh
Thermal correction to Energy 0.380864 Eh
Thermal correction to Enthalpy 0.381808 Eh
Thermal correction to Gibbs Free Energy 0.310379 Eh
Sum of electronic and zero-point Energies -1035.449989 Eh
Sum of electronic and thermal Energies -1035.428575 Eh
Sum of electronic and thermal Enthalpies -1035.427631 Eh
Sum of electronic and thermal Free Energies -1035.499060 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5062 -0.5991 0.1605 4.5487

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.6576 -119.9084 -132.0871 -13.2068 -4.9112 -6.0226

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