GENERAL INFO

Title: 000293826
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185533
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H13NO5
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: -1009.07154849 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8339 -0.4096 0.0291 2.8635

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3061 -123.0398 -116.5414 12.6158 -0.1154 0.7499

JOB |

Energies

Energy Value Units
SCF Done: -1009.07154031 Eh
Zero-point correction 0.252691 Eh
Thermal correction to Energy 0.270773 Eh
Thermal correction to Enthalpy 0.271717 Eh
Thermal correction to Gibbs Free Energy 0.203444 Eh
Sum of electronic and zero-point Energies -1008.818849 Eh
Sum of electronic and thermal Energies -1008.800767 Eh
Sum of electronic and thermal Enthalpies -1008.799823 Eh
Sum of electronic and thermal Free Energies -1008.868096 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8376 0.3837 -0.0048 2.8635

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1737 -122.8456 -116.5381 -12.9354 0.2067 0.6338

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