GENERAL INFO

Title: 000092267
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60224
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: -1071.69140676 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0106 1.9252 -3.9689 4.5255

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7307 -140.5710 -125.2121 -0.6051 -5.0394 1.5143

JOB |

Energies

Energy Value Units
SCF Done: -1071.69127051 Eh
Zero-point correction 0.335311 Eh
Thermal correction to Energy 0.357018 Eh
Thermal correction to Enthalpy 0.357962 Eh
Thermal correction to Gibbs Free Energy 0.282736 Eh
Sum of electronic and zero-point Energies -1071.355959 Eh
Sum of electronic and thermal Energies -1071.334253 Eh
Sum of electronic and thermal Enthalpies -1071.333308 Eh
Sum of electronic and thermal Free Energies -1071.408534 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1295 -2.4672 -3.6215 4.5253

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7005 -141.1450 -124.8545 2.6998 4.5240 0.9094

Report data Creative Commons License
This HTML file Creative Commons License