GENERAL INFO

Title: 000272285
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171377
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16N2O3
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: -838.928147813 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6834 2.1866 -0.4643 2.3375

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4857 -108.6622 -110.9358 -13.4876 3.0784 4.8429

JOB |

Energies

Energy Value Units
SCF Done: -838.928134525 Eh
Zero-point correction 0.272137 Eh
Thermal correction to Energy 0.288171 Eh
Thermal correction to Enthalpy 0.289115 Eh
Thermal correction to Gibbs Free Energy 0.227127 Eh
Sum of electronic and zero-point Energies -838.655998 Eh
Sum of electronic and thermal Energies -838.639964 Eh
Sum of electronic and thermal Enthalpies -838.639019 Eh
Sum of electronic and thermal Free Energies -838.701007 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8504 -1.9736 0.9191 2.3373

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1242 -115.5022 -106.4615 -11.7246 4.7288 -0.8384

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