GENERAL INFO

Title: 000294935
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185868
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15NO4
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: -820.928705313 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6830 -2.6302 -0.7844 2.8284

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3765 -96.4209 -95.7628 7.5763 -2.2877 -5.1137

JOB |

Energies

Energy Value Units
SCF Done: -820.928692463 Eh
Zero-point correction 0.254413 Eh
Thermal correction to Energy 0.271451 Eh
Thermal correction to Enthalpy 0.272395 Eh
Thermal correction to Gibbs Free Energy 0.206379 Eh
Sum of electronic and zero-point Energies -820.674280 Eh
Sum of electronic and thermal Energies -820.657241 Eh
Sum of electronic and thermal Enthalpies -820.656297 Eh
Sum of electronic and thermal Free Energies -820.722314 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6877 -0.2867 -2.7283 2.8283

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6932 -92.7126 -99.0472 5.1350 5.5408 3.3065

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