GENERAL INFO

Title: 000146592
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78574
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -1110.69400881 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2694 0.5478 0.0015 0.6104

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7848 -131.8687 -135.4340 -5.5758 10.8423 -10.6136

JOB |

Energies

Energy Value Units
SCF Done: -1110.69407629 Eh
Zero-point correction 0.348102 Eh
Thermal correction to Energy 0.369497 Eh
Thermal correction to Enthalpy 0.370441 Eh
Thermal correction to Gibbs Free Energy 0.297819 Eh
Sum of electronic and zero-point Energies -1110.345975 Eh
Sum of electronic and thermal Energies -1110.324580 Eh
Sum of electronic and thermal Enthalpies -1110.323635 Eh
Sum of electronic and thermal Free Energies -1110.396257 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2877 -0.5375 0.0325 0.6106

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2391 -131.0959 -136.6756 -6.2788 -10.8516 9.9521

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