GENERAL INFO

Title: 000191188
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115302
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 20 O 6
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: -1071.73490952 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1520 -7.3942 0.3294 7.4907

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2412 -132.0873 -133.2525 10.2400 -3.0601 -2.9342

JOB |

Energies

Energy Value Units
SCF Done: -1071.73494638 Eh
Zero-point correction 0.337575 Eh
Thermal correction to Energy 0.357987 Eh
Thermal correction to Enthalpy 0.358931 Eh
Thermal correction to Gibbs Free Energy 0.288163 Eh
Sum of electronic and zero-point Energies -1071.397371 Eh
Sum of electronic and thermal Energies -1071.376959 Eh
Sum of electronic and thermal Enthalpies -1071.376015 Eh
Sum of electronic and thermal Free Energies -1071.446784 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1643 -7.3088 1.1564 7.4907

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.6176 -132.3773 -132.6470 10.6907 -4.4252 -2.6433

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