GENERAL INFO

Title: 000155102
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96259
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -1111.85234889 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4182 -2.5935 2.0301 5.5107

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.5420 -159.9789 -138.4637 8.7161 6.9397 -0.3081

JOB |

Energies

Energy Value Units
SCF Done: -1111.85234255 Eh
Zero-point correction 0.368903 Eh
Thermal correction to Energy 0.392017 Eh
Thermal correction to Enthalpy 0.392961 Eh
Thermal correction to Gibbs Free Energy 0.315729 Eh
Sum of electronic and zero-point Energies -1111.483439 Eh
Sum of electronic and thermal Energies -1111.460326 Eh
Sum of electronic and thermal Enthalpies -1111.459382 Eh
Sum of electronic and thermal Free Energies -1111.536613 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2152 -2.8183 2.1581 5.5107

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.9583 -161.7276 -138.8677 8.0678 6.2614 0.8365

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