GENERAL INFO

Title: 000171019
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108144
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 26 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: -1264.61629847 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1546 -0.6281 -3.1590 6.9464

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.8512 -153.9667 -147.7785 -5.2363 -16.3294 -6.7112

JOB |

Energies

Energy Value Units
SCF Done: -1264.61630529 Eh
Zero-point correction 0.423279 Eh
Thermal correction to Energy 0.449812 Eh
Thermal correction to Enthalpy 0.450756 Eh
Thermal correction to Gibbs Free Energy 0.365814 Eh
Sum of electronic and zero-point Energies -1264.193026 Eh
Sum of electronic and thermal Energies -1264.166494 Eh
Sum of electronic and thermal Enthalpies -1264.165549 Eh
Sum of electronic and thermal Free Energies -1264.250492 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2641 0.9929 -2.8338 6.9466

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.7731 -154.2733 -148.9710 -4.2567 18.2078 6.1006

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