GENERAL INFO

Title: 000185261
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111202
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 18 O 7
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: -1107.55816269 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1198 -0.1761 0.3737 0.4301

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.1773 -122.0925 -120.5289 10.4823 -1.1206 -5.1580

JOB |

Energies

Energy Value Units
SCF Done: -1107.55826826 Eh
Zero-point correction 0.309378 Eh
Thermal correction to Energy 0.330805 Eh
Thermal correction to Enthalpy 0.331749 Eh
Thermal correction to Gibbs Free Energy 0.259699 Eh
Sum of electronic and zero-point Energies -1107.248890 Eh
Sum of electronic and thermal Energies -1107.227463 Eh
Sum of electronic and thermal Enthalpies -1107.226519 Eh
Sum of electronic and thermal Free Energies -1107.298570 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1594 -0.3910 -0.0838 0.4305

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.3287 -117.6942 -125.7034 -11.5370 5.0576 -0.5344

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