GENERAL INFO

Title: 000053206
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33542
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 N 3 O 5
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: -1045.81152001 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2883 6.5209 -3.8638 8.2622

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0103 -121.8600 -118.3705 -9.4017 -1.4749 1.0929

JOB |

Energies

Energy Value Units
SCF Done: -1045.81151325 Eh
Zero-point correction 0.316116 Eh
Thermal correction to Energy 0.339633 Eh
Thermal correction to Enthalpy 0.340577 Eh
Thermal correction to Gibbs Free Energy 0.259634 Eh
Sum of electronic and zero-point Energies -1045.495398 Eh
Sum of electronic and thermal Energies -1045.471880 Eh
Sum of electronic and thermal Enthalpies -1045.470936 Eh
Sum of electronic and thermal Free Energies -1045.551880 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0408 6.6586 3.8316 8.2622

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8666 -121.7808 -119.4628 8.8205 -1.0670 -1.4367

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