GENERAL INFO

Title: 000111267
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88574
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -995.506612393 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1123 2.4942 4.4267 5.0822

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.1061 -118.0543 -119.4627 -11.7378 7.8657 -2.2270

JOB |

Energies

Energy Value Units
SCF Done: -995.506570039 Eh
Zero-point correction 0.323646 Eh
Thermal correction to Energy 0.343512 Eh
Thermal correction to Enthalpy 0.344456 Eh
Thermal correction to Gibbs Free Energy 0.271004 Eh
Sum of electronic and zero-point Energies -995.182924 Eh
Sum of electronic and thermal Energies -995.163058 Eh
Sum of electronic and thermal Enthalpies -995.162114 Eh
Sum of electronic and thermal Free Energies -995.235566 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0066 3.6375 3.5494 5.0823

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2070 -119.3934 -118.2618 -9.2586 10.5623 -2.3860

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