GENERAL INFO

Title: 000130593
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75600
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 18 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: -958.228735653 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1537 0.9896 0.2953 2.3885

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6683 -110.7062 -130.0683 -11.1644 -3.8239 2.9773

JOB |

Energies

Energy Value Units
SCF Done: -958.228785222 Eh
Zero-point correction 0.308974 Eh
Thermal correction to Energy 0.329751 Eh
Thermal correction to Enthalpy 0.330695 Eh
Thermal correction to Gibbs Free Energy 0.258032 Eh
Sum of electronic and zero-point Energies -957.919811 Eh
Sum of electronic and thermal Energies -957.899035 Eh
Sum of electronic and thermal Enthalpies -957.898090 Eh
Sum of electronic and thermal Free Energies -957.970754 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1397 -1.0577 0.1030 2.3891

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9628 -109.5203 -130.6285 -12.4961 0.4545 -0.0163

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