GENERAL INFO

Title: 000179108
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110381
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 26 O 10
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: -1489.95545396 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0030 0.1934 0.0487 0.1994

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.6017 -160.3918 -173.8001 0.7964 3.7255 10.9163

JOB |

Energies

Energy Value Units
SCF Done: -1489.95544987 Eh
Zero-point correction 0.436883 Eh
Thermal correction to Energy 0.464869 Eh
Thermal correction to Enthalpy 0.465813 Eh
Thermal correction to Gibbs Free Energy 0.377761 Eh
Sum of electronic and zero-point Energies -1489.518567 Eh
Sum of electronic and thermal Energies -1489.490581 Eh
Sum of electronic and thermal Enthalpies -1489.489637 Eh
Sum of electronic and thermal Free Energies -1489.577689 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0692 -0.1828 0.0370 0.1989

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.4117 -163.1125 -175.3275 9.6258 -7.1913 -8.0621

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