GENERAL INFO

Title: 000229254
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141731
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13NO4
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: -743.628468526 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6282 1.8024 1.0420 4.1831

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3299 -81.9729 -90.5337 -3.0226 2.3245 -2.3323

JOB |

Energies

Energy Value Units
SCF Done: -743.628453754 Eh
Zero-point correction 0.218232 Eh
Thermal correction to Energy 0.233849 Eh
Thermal correction to Enthalpy 0.234793 Eh
Thermal correction to Gibbs Free Energy 0.174118 Eh
Sum of electronic and zero-point Energies -743.410222 Eh
Sum of electronic and thermal Energies -743.394605 Eh
Sum of electronic and thermal Enthalpies -743.393661 Eh
Sum of electronic and thermal Free Energies -743.454335 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7724 1.5481 0.9334 4.1832

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2300 -83.1931 -90.4128 -1.4637 3.0721 -3.2281

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