GENERAL INFO

Title: 000038479
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24872
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 N 3 O 4
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: -970.551258281 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0194 -0.5426 1.2751 2.4491

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3177 -143.6593 -119.8064 12.5178 4.7234 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -970.551224814 Eh
Zero-point correction 0.311671 Eh
Thermal correction to Energy 0.332684 Eh
Thermal correction to Enthalpy 0.333628 Eh
Thermal correction to Gibbs Free Energy 0.261989 Eh
Sum of electronic and zero-point Energies -970.239554 Eh
Sum of electronic and thermal Energies -970.218541 Eh
Sum of electronic and thermal Enthalpies -970.217596 Eh
Sum of electronic and thermal Free Energies -970.289236 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8787 0.9406 1.2584 2.4490

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4071 -140.1098 -121.3241 15.7930 -6.3452 3.7720

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