GENERAL INFO

Title: 000190772
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114128
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: -1071.65413871 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6129 0.3194 -2.9782 3.0574

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8741 -132.2523 -126.7422 10.5777 -15.6041 9.6181

JOB |

Energies

Energy Value Units
SCF Done: -1071.65405673 Eh
Zero-point correction 0.332806 Eh
Thermal correction to Energy 0.355710 Eh
Thermal correction to Enthalpy 0.356654 Eh
Thermal correction to Gibbs Free Energy 0.279134 Eh
Sum of electronic and zero-point Energies -1071.321251 Eh
Sum of electronic and thermal Energies -1071.298347 Eh
Sum of electronic and thermal Enthalpies -1071.297403 Eh
Sum of electronic and thermal Free Energies -1071.374922 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3882 -0.9731 2.8720 3.0571

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4912 -135.2819 -124.3652 -13.5005 13.4459 8.0399

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