GENERAL INFO

Title: 000279989
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175002
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16N2O3
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: -800.965681267 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8299 1.4050 1.8689 7.2190

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2450 -104.9681 -98.2245 3.8483 -1.9410 -5.2556

JOB |

Energies

Energy Value Units
SCF Done: -800.965603058 Eh
Zero-point correction 0.263574 Eh
Thermal correction to Energy 0.281134 Eh
Thermal correction to Enthalpy 0.282078 Eh
Thermal correction to Gibbs Free Energy 0.215835 Eh
Sum of electronic and zero-point Energies -800.702029 Eh
Sum of electronic and thermal Energies -800.684469 Eh
Sum of electronic and thermal Enthalpies -800.683525 Eh
Sum of electronic and thermal Free Energies -800.749768 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7477 -1.8417 1.7848 7.2187

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4725 -106.8502 -96.3907 3.7897 3.1925 2.9098

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