GENERAL INFO

Title: 000133208
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108444
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 28 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: -1151.62425277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2432 0.7687 -2.0414 2.1948

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4970 -142.4793 -142.7548 0.8772 -5.0041 1.3547

JOB |

Energies

Energy Value Units
SCF Done: -1151.62412560 Eh
Zero-point correction 0.430563 Eh
Thermal correction to Energy 0.454960 Eh
Thermal correction to Enthalpy 0.455904 Eh
Thermal correction to Gibbs Free Energy 0.376934 Eh
Sum of electronic and zero-point Energies -1151.193563 Eh
Sum of electronic and thermal Energies -1151.169166 Eh
Sum of electronic and thermal Enthalpies -1151.168222 Eh
Sum of electronic and thermal Free Energies -1151.247191 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3946 0.8231 1.9955 2.1944

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3432 -141.3912 -143.1517 -3.1162 -5.1328 -0.0275

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