GENERAL INFO

Title: 000185837
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110861
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: -1035.79294238 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6850 -2.8497 -0.7541 3.9873

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.1965 -138.9771 -121.5620 12.1109 -2.6908 -6.9850

JOB |

Energies

Energy Value Units
SCF Done: -1035.79305934 Eh
Zero-point correction 0.359211 Eh
Thermal correction to Energy 0.380662 Eh
Thermal correction to Enthalpy 0.381606 Eh
Thermal correction to Gibbs Free Energy 0.310171 Eh
Sum of electronic and zero-point Energies -1035.433848 Eh
Sum of electronic and thermal Energies -1035.412397 Eh
Sum of electronic and thermal Enthalpies -1035.411453 Eh
Sum of electronic and thermal Free Energies -1035.482888 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9258 -3.8527 -0.4469 3.9875

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9246 -153.4862 -121.7022 10.9422 -7.4023 -1.9043

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