GENERAL INFO

Title: 000274185
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170070
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: -781.657175828 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3539 -0.4579 2.1359 2.5700

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9655 -87.2163 -98.0428 -2.6567 -0.9607 -1.8912

JOB |

Energies

Energy Value Units
SCF Done: -781.657137829 Eh
Zero-point correction 0.225838 Eh
Thermal correction to Energy 0.241858 Eh
Thermal correction to Enthalpy 0.242802 Eh
Thermal correction to Gibbs Free Energy 0.179778 Eh
Sum of electronic and zero-point Energies -781.431300 Eh
Sum of electronic and thermal Energies -781.415280 Eh
Sum of electronic and thermal Enthalpies -781.414336 Eh
Sum of electronic and thermal Free Energies -781.477360 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3235 -0.2899 -2.1845 2.5705

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3069 -88.3340 -97.5039 2.5934 -0.5531 3.1695

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