GENERAL INFO

Title: 000287222
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185069
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H16N2O3
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: -762.990986927 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4810 4.8562 -1.3339 5.2493

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0244 -90.3820 -99.6899 9.1826 13.5922 -1.5094

JOB |

Energies

Energy Value Units
SCF Done: -762.990968956 Eh
Zero-point correction 0.259895 Eh
Thermal correction to Energy 0.277193 Eh
Thermal correction to Enthalpy 0.278137 Eh
Thermal correction to Gibbs Free Energy 0.213637 Eh
Sum of electronic and zero-point Energies -762.731074 Eh
Sum of electronic and thermal Energies -762.713776 Eh
Sum of electronic and thermal Enthalpies -762.712832 Eh
Sum of electronic and thermal Free Energies -762.777332 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5772 4.8341 -1.3024 5.2490

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4478 -90.2623 -100.9312 8.8630 11.7941 -2.2100

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