GENERAL INFO

Title: 000187874
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118265
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 26 O 8
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: -1339.68440049 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9320 -4.1589 -0.5293 4.2948

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0771 -161.3989 -172.5404 -3.0443 16.3601 4.0876

JOB |

Energies

Energy Value Units
SCF Done: -1339.68445479 Eh
Zero-point correction 0.426565 Eh
Thermal correction to Energy 0.453892 Eh
Thermal correction to Enthalpy 0.454836 Eh
Thermal correction to Gibbs Free Energy 0.369997 Eh
Sum of electronic and zero-point Energies -1339.257890 Eh
Sum of electronic and thermal Energies -1339.230563 Eh
Sum of electronic and thermal Enthalpies -1339.229619 Eh
Sum of electronic and thermal Free Energies -1339.314457 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1532 4.1138 0.4375 4.2947

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.5547 -160.9853 -170.8608 4.3461 -18.6528 2.2801

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