GENERAL INFO

Title: 000223779
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131532
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13NO4
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: -781.659850123 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3324 1.3245 1.8732 2.3181

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7066 -90.9758 -96.5692 0.8816 -5.7781 0.5268

JOB |

Energies

Energy Value Units
SCF Done: -781.659851722 Eh
Zero-point correction 0.225457 Eh
Thermal correction to Energy 0.241245 Eh
Thermal correction to Enthalpy 0.242190 Eh
Thermal correction to Gibbs Free Energy 0.180707 Eh
Sum of electronic and zero-point Energies -781.434395 Eh
Sum of electronic and thermal Energies -781.418606 Eh
Sum of electronic and thermal Enthalpies -781.417662 Eh
Sum of electronic and thermal Free Energies -781.479145 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4880 0.8227 2.1114 2.3179

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5145 -91.4415 -96.8633 3.0231 -3.5389 1.5919

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