GENERAL INFO

Title: 000097669
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62787
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: -1034.54329506 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0349 1.3417 0.5218 1.7730

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0281 -136.3477 -118.0356 -0.9306 0.9770 -0.6161

JOB |

Energies

Energy Value Units
SCF Done: -1034.54332588 Eh
Zero-point correction 0.335759 Eh
Thermal correction to Energy 0.357927 Eh
Thermal correction to Enthalpy 0.358871 Eh
Thermal correction to Gibbs Free Energy 0.281279 Eh
Sum of electronic and zero-point Energies -1034.207567 Eh
Sum of electronic and thermal Energies -1034.185399 Eh
Sum of electronic and thermal Enthalpies -1034.184455 Eh
Sum of electronic and thermal Free Energies -1034.262047 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9080 0.6947 -1.3546 1.7726

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9101 -130.6608 -122.7709 2.1030 -0.4332 8.4494

Report data Creative Commons License
This HTML file Creative Commons License