GENERAL INFO

Title: 000165897
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103709
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 18 O 7
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: -1259.85726856 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3421 -1.6469 0.2846 4.6527

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.8898 -158.1079 -149.9243 -18.0407 -3.2662 2.8709

JOB |

Energies

Energy Value Units
SCF Done: -1259.85725317 Eh
Zero-point correction 0.332140 Eh
Thermal correction to Energy 0.355624 Eh
Thermal correction to Enthalpy 0.356568 Eh
Thermal correction to Gibbs Free Energy 0.282565 Eh
Sum of electronic and zero-point Energies -1259.525113 Eh
Sum of electronic and thermal Energies -1259.501629 Eh
Sum of electronic and thermal Enthalpies -1259.500685 Eh
Sum of electronic and thermal Free Energies -1259.574688 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3487 1.6184 -0.3436 4.6528

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.2089 -158.3340 -149.9783 17.9132 3.2276 2.4556

Report data Creative Commons License
This HTML file Creative Commons License