GENERAL INFO

Title: 000242705
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145843
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H26O6
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: -1037.22950389 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9962 1.4883 -0.6610 4.3152

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1763 -117.5990 -128.9531 2.8257 -4.7653 0.5241

JOB |

Energies

Energy Value Units
SCF Done: -1037.22944986 Eh
Zero-point correction 0.394186 Eh
Thermal correction to Energy 0.419274 Eh
Thermal correction to Enthalpy 0.420218 Eh
Thermal correction to Gibbs Free Energy 0.332196 Eh
Sum of electronic and zero-point Energies -1036.835264 Eh
Sum of electronic and thermal Energies -1036.810176 Eh
Sum of electronic and thermal Enthalpies -1036.809232 Eh
Sum of electronic and thermal Free Energies -1036.897254 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0183 1.4360 0.6411 4.3151

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1803 -117.8605 -129.2570 -2.1328 -4.1351 -0.1972

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