GENERAL INFO

Title: 000238814
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145201
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H20O6
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: -1071.73975272 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0314 -0.5320 -1.2153 3.3090

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5118 -119.1690 -124.8656 1.8385 -9.1280 -0.6319

JOB |

Energies

Energy Value Units
SCF Done: -1071.73976370 Eh
Zero-point correction 0.331210 Eh
Thermal correction to Energy 0.355549 Eh
Thermal correction to Enthalpy 0.356494 Eh
Thermal correction to Gibbs Free Energy 0.269838 Eh
Sum of electronic and zero-point Energies -1071.408554 Eh
Sum of electronic and thermal Energies -1071.384214 Eh
Sum of electronic and thermal Enthalpies -1071.383270 Eh
Sum of electronic and thermal Free Energies -1071.469926 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0884 0.0061 1.1890 3.3093

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5758 -118.7643 -125.3344 4.4502 8.4439 -0.7267

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