GENERAL INFO

Title: 000127685
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66492
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 O 8
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: -1144.64148858 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8922 0.7526 -2.7269 2.9662

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1787 -143.6663 -133.1670 -5.6318 -13.7368 -2.5457

JOB |

Energies

Energy Value Units
SCF Done: -1144.64137460 Eh
Zero-point correction 0.307327 Eh
Thermal correction to Energy 0.330130 Eh
Thermal correction to Enthalpy 0.331075 Eh
Thermal correction to Gibbs Free Energy 0.253993 Eh
Sum of electronic and zero-point Energies -1144.334048 Eh
Sum of electronic and thermal Energies -1144.311244 Eh
Sum of electronic and thermal Enthalpies -1144.310300 Eh
Sum of electronic and thermal Free Energies -1144.387382 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7069 0.3263 -2.8625 2.9665

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1071 -146.0544 -132.7488 -1.5819 8.7541 0.8263

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