GENERAL INFO

Title: 000100296
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81692
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: -1264.54214043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9510 1.0297 -3.1173 3.8190

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.0552 -147.4803 -158.2339 -8.2277 -6.4528 8.9923

JOB |

Energies

Energy Value Units
SCF Done: -1264.54199917 Eh
Zero-point correction 0.421393 Eh
Thermal correction to Energy 0.448425 Eh
Thermal correction to Enthalpy 0.449369 Eh
Thermal correction to Gibbs Free Energy 0.364230 Eh
Sum of electronic and zero-point Energies -1264.120606 Eh
Sum of electronic and thermal Energies -1264.093575 Eh
Sum of electronic and thermal Enthalpies -1264.092630 Eh
Sum of electronic and thermal Free Energies -1264.177770 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7772 -1.6517 -2.9489 3.8187

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.1448 -151.5861 -155.1572 -7.3537 7.1006 -10.2011

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