GENERAL INFO

Title: 000238957
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145123
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H22O6
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: -1072.78174480 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1426 0.2476 1.8360 4.5380

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0931 -103.3846 -134.6600 5.4667 4.8544 -6.0331

JOB |

Energies

Energy Value Units
SCF Done: -1072.78178878 Eh
Zero-point correction 0.349447 Eh
Thermal correction to Energy 0.374465 Eh
Thermal correction to Enthalpy 0.375409 Eh
Thermal correction to Gibbs Free Energy 0.292895 Eh
Sum of electronic and zero-point Energies -1072.432341 Eh
Sum of electronic and thermal Energies -1072.407324 Eh
Sum of electronic and thermal Enthalpies -1072.406380 Eh
Sum of electronic and thermal Free Energies -1072.488894 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1316 1.2086 -1.4379 4.5386

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4754 -101.6834 -137.2514 2.8671 3.7418 -2.1581

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