GENERAL INFO

Title: 000064829
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38844
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 N 1 O 5
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: -856.795150119 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4661 1.0956 -0.5774 1.9191

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3548 -95.6958 -97.8214 -4.9883 0.1954 2.8260

JOB |

Energies

Energy Value Units
SCF Done: -856.795154215 Eh
Zero-point correction 0.229419 Eh
Thermal correction to Energy 0.246596 Eh
Thermal correction to Enthalpy 0.247540 Eh
Thermal correction to Gibbs Free Energy 0.183682 Eh
Sum of electronic and zero-point Energies -856.565735 Eh
Sum of electronic and thermal Energies -856.548558 Eh
Sum of electronic and thermal Enthalpies -856.547614 Eh
Sum of electronic and thermal Free Energies -856.611472 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5300 1.1353 0.2317 1.9192

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9983 -97.4080 -95.2655 4.8048 -1.7511 -3.3762

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