GENERAL INFO

Title: 000256022
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155946
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16O6
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: -955.125373919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3732 -0.4576 -3.0990 3.4204

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7138 -109.0475 -116.3802 -3.2756 3.3850 -7.0962

JOB |

Energies

Energy Value Units
SCF Done: -955.125419559 Eh
Zero-point correction 0.274596 Eh
Thermal correction to Energy 0.292933 Eh
Thermal correction to Enthalpy 0.293877 Eh
Thermal correction to Gibbs Free Energy 0.226243 Eh
Sum of electronic and zero-point Energies -954.850824 Eh
Sum of electronic and thermal Energies -954.832487 Eh
Sum of electronic and thermal Enthalpies -954.831543 Eh
Sum of electronic and thermal Free Energies -954.899176 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4866 -1.0602 -2.8929 3.4210

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9073 -105.3321 -120.9020 1.9594 -2.0077 -0.9559

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