GENERAL INFO

Title: 000072263
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45962
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 N 2 O 4
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: -836.933810771 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0092 3.5201 1.2754 7.9465

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7514 -96.6451 -100.8859 -8.0064 1.0939 -4.4794

JOB |

Energies

Energy Value Units
SCF Done: -836.933795827 Eh
Zero-point correction 0.242622 Eh
Thermal correction to Energy 0.258976 Eh
Thermal correction to Enthalpy 0.259920 Eh
Thermal correction to Gibbs Free Energy 0.198613 Eh
Sum of electronic and zero-point Energies -836.691174 Eh
Sum of electronic and thermal Energies -836.674820 Eh
Sum of electronic and thermal Enthalpies -836.673876 Eh
Sum of electronic and thermal Free Energies -836.735182 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8674 3.9061 0.8583 7.9470

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2683 -96.8715 -100.0917 -7.0423 1.1348 -4.8594

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