GENERAL INFO

Title: 000178788
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104442
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: -1339.68419727 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4796 1.6545 -0.5723 2.2922

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.2822 -167.6562 -145.1414 1.7301 5.3453 -12.5648

JOB |

Energies

Energy Value Units
SCF Done: -1339.68416014 Eh
Zero-point correction 0.426285 Eh
Thermal correction to Energy 0.453105 Eh
Thermal correction to Enthalpy 0.454049 Eh
Thermal correction to Gibbs Free Energy 0.370655 Eh
Sum of electronic and zero-point Energies -1339.257875 Eh
Sum of electronic and thermal Energies -1339.231055 Eh
Sum of electronic and thermal Enthalpies -1339.230111 Eh
Sum of electronic and thermal Free Energies -1339.313506 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0475 -1.9833 -0.4767 2.2930

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.5300 -150.8277 -162.7396 4.2216 -8.6838 -13.8347

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