GENERAL INFO

Title: 000040047
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25881
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 21 N 3 O 3
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: -934.740429429 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1051 0.1008 -0.2651 4.1149

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.7346 -122.8891 -121.0732 -11.7866 -5.9794 -3.1550

JOB |

Energies

Energy Value Units
SCF Done: -934.740454626 Eh
Zero-point correction 0.339492 Eh
Thermal correction to Energy 0.359253 Eh
Thermal correction to Enthalpy 0.360197 Eh
Thermal correction to Gibbs Free Energy 0.287377 Eh
Sum of electronic and zero-point Energies -934.400963 Eh
Sum of electronic and thermal Energies -934.381201 Eh
Sum of electronic and thermal Enthalpies -934.380257 Eh
Sum of electronic and thermal Free Energies -934.453077 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1026 -0.1147 -0.2985 4.1151

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1527 -123.7662 -120.3884 -12.4973 4.5497 2.8785

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