GENERAL INFO

Title: 000298246
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188565
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H15NO7
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: -1122.32924834 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3019 4.6525 -1.3369 8.7608

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.2850 -129.6334 -129.4158 -5.5958 -4.7481 2.6804

JOB |

Energies

Energy Value Units
SCF Done: -1122.32921624 Eh
Zero-point correction 0.275788 Eh
Thermal correction to Energy 0.296966 Eh
Thermal correction to Enthalpy 0.297910 Eh
Thermal correction to Gibbs Free Energy 0.222028 Eh
Sum of electronic and zero-point Energies -1122.053428 Eh
Sum of electronic and thermal Energies -1122.032250 Eh
Sum of electronic and thermal Enthalpies -1122.031306 Eh
Sum of electronic and thermal Free Energies -1122.107188 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2986 4.8065 0.6059 8.7601

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.9050 -128.1782 -129.8495 4.6829 -7.8164 -1.4341

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