GENERAL INFO

Title: 000251039
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155399
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H20O6
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: -1033.63169847 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2719 -1.3143 -0.1985 1.8397

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0800 -112.1277 -115.5042 -4.8579 -15.9930 -2.8159

JOB |

Energies

Energy Value Units
SCF Done: -1033.63175842 Eh
Zero-point correction 0.328294 Eh
Thermal correction to Energy 0.350246 Eh
Thermal correction to Enthalpy 0.351190 Eh
Thermal correction to Gibbs Free Energy 0.276249 Eh
Sum of electronic and zero-point Energies -1033.303465 Eh
Sum of electronic and thermal Energies -1033.281512 Eh
Sum of electronic and thermal Enthalpies -1033.280568 Eh
Sum of electronic and thermal Free Energies -1033.355509 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9843 0.5666 -1.4470 1.8394

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4265 -111.3807 -132.8780 -2.3183 2.9791 -5.1420

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