GENERAL INFO

Title: 000186934
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112106
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 20 O 6
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: -1071.72455031 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5396 2.6824 -0.6147 2.8043

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4736 -135.7706 -120.2970 -4.6249 2.7709 -2.1624

JOB |

Energies

Energy Value Units
SCF Done: -1071.72457306 Eh
Zero-point correction 0.333921 Eh
Thermal correction to Energy 0.357451 Eh
Thermal correction to Enthalpy 0.358395 Eh
Thermal correction to Gibbs Free Energy 0.278576 Eh
Sum of electronic and zero-point Energies -1071.390652 Eh
Sum of electronic and thermal Energies -1071.367122 Eh
Sum of electronic and thermal Enthalpies -1071.366178 Eh
Sum of electronic and thermal Free Energies -1071.445997 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4889 1.4116 2.3734 2.8044

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4770 -129.9045 -126.2578 1.8757 6.0002 -7.8870

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