GENERAL INFO

Title: 000222976
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132236
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H16O6
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: -993.177628569 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9846 -1.5739 1.9912 3.2220

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6852 -121.6877 -108.7403 3.9080 -11.4053 5.2562

JOB |

Energies

Energy Value Units
SCF Done: -993.177620702 Eh
Zero-point correction 0.276605 Eh
Thermal correction to Energy 0.297779 Eh
Thermal correction to Enthalpy 0.298723 Eh
Thermal correction to Gibbs Free Energy 0.223683 Eh
Sum of electronic and zero-point Energies -992.901016 Eh
Sum of electronic and thermal Energies -992.879842 Eh
Sum of electronic and thermal Enthalpies -992.878898 Eh
Sum of electronic and thermal Free Energies -992.953938 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9596 2.0502 1.5286 3.2218

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1205 -109.6892 -120.5991 -11.8054 -4.8909 -5.6672

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