GENERAL INFO

Title: 000176096
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106880
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 20 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: -1034.56220885 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4762 -1.8823 2.8753 4.8882

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8325 -116.6557 -125.6462 -2.6127 -20.3418 -3.2375

JOB |

Energies

Energy Value Units
SCF Done: -1034.56227134 Eh
Zero-point correction 0.334494 Eh
Thermal correction to Energy 0.357411 Eh
Thermal correction to Enthalpy 0.358356 Eh
Thermal correction to Gibbs Free Energy 0.280205 Eh
Sum of electronic and zero-point Energies -1034.227777 Eh
Sum of electronic and thermal Energies -1034.204860 Eh
Sum of electronic and thermal Enthalpies -1034.203916 Eh
Sum of electronic and thermal Free Energies -1034.282067 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7133 -1.4693 -2.8196 4.8886

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.0292 -116.3629 -126.5767 1.4683 -20.7375 1.4448

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