GENERAL INFO

Title: 000115067
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93960
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -1031.43782054 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5432 0.9263 1.0805 1.5233

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7945 -132.5630 -114.2121 -10.5268 10.8049 2.0769

JOB |

Energies

Energy Value Units
SCF Done: -1031.43779443 Eh
Zero-point correction 0.299343 Eh
Thermal correction to Energy 0.318989 Eh
Thermal correction to Enthalpy 0.319933 Eh
Thermal correction to Gibbs Free Energy 0.250695 Eh
Sum of electronic and zero-point Energies -1031.138451 Eh
Sum of electronic and thermal Energies -1031.118805 Eh
Sum of electronic and thermal Enthalpies -1031.117861 Eh
Sum of electronic and thermal Free Energies -1031.187100 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5773 1.1227 0.8520 1.5230

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3752 -130.5184 -116.0449 -9.2890 12.8706 5.3070

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