GENERAL INFO

Title: 000296621
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192288
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13NO6
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: -931.885625076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5553 -1.6443 -4.8805 5.3797

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0494 -108.0276 -105.3768 -6.7063 5.6107 -4.9363

JOB |

Energies

Energy Value Units
SCF Done: -931.885567819 Eh
Zero-point correction 0.231135 Eh
Thermal correction to Energy 0.250614 Eh
Thermal correction to Enthalpy 0.251558 Eh
Thermal correction to Gibbs Free Energy 0.180126 Eh
Sum of electronic and zero-point Energies -931.654432 Eh
Sum of electronic and thermal Energies -931.634954 Eh
Sum of electronic and thermal Enthalpies -931.634010 Eh
Sum of electronic and thermal Free Energies -931.705442 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3750 -4.8676 1.8333 5.3801

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5333 -110.8357 -100.1866 3.3285 10.6812 0.2285

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