GENERAL INFO

Title: 000262374
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168486
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H15NO9
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: -1272.64838697 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6899 6.9616 2.0499 8.6407

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5813 -132.0983 -139.3823 -8.7868 -6.5749 -7.2922

JOB |

Energies

Energy Value Units
SCF Done: -1272.64839521 Eh
Zero-point correction 0.279108 Eh
Thermal correction to Energy 0.304803 Eh
Thermal correction to Enthalpy 0.305747 Eh
Thermal correction to Gibbs Free Energy 0.219848 Eh
Sum of electronic and zero-point Energies -1272.369287 Eh
Sum of electronic and thermal Energies -1272.343593 Eh
Sum of electronic and thermal Enthalpies -1272.342648 Eh
Sum of electronic and thermal Free Energies -1272.428547 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4417 -6.3624 2.1371 8.6405

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.9887 -133.9374 -132.2293 11.7864 1.6565 -3.4446

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