GENERAL INFO

Title: 000277204
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174107
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: -763.020589994 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6293 0.2467 -0.0015 1.6479

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9252 -100.9921 -94.0677 -0.0038 0.4090 0.8026

JOB |

Energies

Energy Value Units
SCF Done: -763.020586694 Eh
Zero-point correction 0.258540 Eh
Thermal correction to Energy 0.275850 Eh
Thermal correction to Enthalpy 0.276794 Eh
Thermal correction to Gibbs Free Energy 0.212317 Eh
Sum of electronic and zero-point Energies -762.762047 Eh
Sum of electronic and thermal Energies -762.744737 Eh
Sum of electronic and thermal Enthalpies -762.743793 Eh
Sum of electronic and thermal Free Energies -762.808270 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6254 0.2708 -0.0169 1.6479

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1478 -101.0783 -93.9988 0.0486 0.4141 -0.3795

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