GENERAL INFO

Title: 000167309
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103439
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 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: -1108.78159184 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2836 -2.2630 -2.3740 3.9965

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8092 -145.7286 -130.0287 9.0462 3.2783 5.4044

JOB |

Energies

Energy Value Units
SCF Done: -1108.78183983 Eh
Zero-point correction 0.336122 Eh
Thermal correction to Energy 0.355987 Eh
Thermal correction to Enthalpy 0.356931 Eh
Thermal correction to Gibbs Free Energy 0.291138 Eh
Sum of electronic and zero-point Energies -1108.445718 Eh
Sum of electronic and thermal Energies -1108.425853 Eh
Sum of electronic and thermal Enthalpies -1108.424909 Eh
Sum of electronic and thermal Free Energies -1108.490702 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9487 2.2730 -2.6470 3.9963

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1123 -147.8444 -130.1088 7.7620 -4.4000 -3.3154

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