GENERAL INFO

Title: 000235998
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136768
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H11NO4
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: -780.358067210 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7717 5.9852 -0.8962 6.1010

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2763 -99.9255 -95.4626 -7.2175 -0.9571 0.7808

JOB |

Energies

Energy Value Units
SCF Done: -780.358083659 Eh
Zero-point correction 0.201714 Eh
Thermal correction to Energy 0.216953 Eh
Thermal correction to Enthalpy 0.217898 Eh
Thermal correction to Gibbs Free Energy 0.156963 Eh
Sum of electronic and zero-point Energies -780.156370 Eh
Sum of electronic and thermal Energies -780.141130 Eh
Sum of electronic and thermal Enthalpies -780.140186 Eh
Sum of electronic and thermal Free Energies -780.201120 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2258 -6.0493 0.7598 6.1010

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7168 -97.5470 -95.5849 10.4498 0.7485 1.1641

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