GENERAL INFO

Title: 000227200
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143387
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H28O6
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: -1076.52472486 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7350 -0.2291 -0.3265 1.7802

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.5203 -135.1280 -135.8677 -20.1031 0.6055 -12.3310

JOB |

Energies

Energy Value Units
SCF Done: -1076.52472126 Eh
Zero-point correction 0.420302 Eh
Thermal correction to Energy 0.447482 Eh
Thermal correction to Enthalpy 0.448427 Eh
Thermal correction to Gibbs Free Energy 0.354017 Eh
Sum of electronic and zero-point Energies -1076.104420 Eh
Sum of electronic and thermal Energies -1076.077239 Eh
Sum of electronic and thermal Enthalpies -1076.076295 Eh
Sum of electronic and thermal Free Energies -1076.170704 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7330 0.2326 0.3344 1.7803

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.6996 -134.7089 -136.1248 20.1305 -0.3570 -12.2553

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