GENERAL INFO

Title: 000286320
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178589
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: -780.437829356 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1086 -2.0127 -1.6956 4.0730

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7117 -96.0475 -82.9350 3.7869 8.6817 -4.1617

JOB |

Energies

Energy Value Units
SCF Done: -780.437847921 Eh
Zero-point correction 0.202682 Eh
Thermal correction to Energy 0.217584 Eh
Thermal correction to Enthalpy 0.218529 Eh
Thermal correction to Gibbs Free Energy 0.158656 Eh
Sum of electronic and zero-point Energies -780.235166 Eh
Sum of electronic and thermal Energies -780.220264 Eh
Sum of electronic and thermal Enthalpies -780.219319 Eh
Sum of electronic and thermal Free Energies -780.279192 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6231 -0.6060 1.7606 4.0735

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2662 -86.8740 -86.9787 1.2357 4.0740 7.1573

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