GENERAL INFO

Title: 000112380
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88084
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: -934.805237131 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8562 -2.7196 -2.0901 3.5352

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.8389 -167.3576 -115.7518 -6.4107 4.3997 -15.1398

JOB |

Energies

Energy Value Units
SCF Done: -934.805185184 Eh
Zero-point correction 0.335480 Eh
Thermal correction to Energy 0.358322 Eh
Thermal correction to Enthalpy 0.359266 Eh
Thermal correction to Gibbs Free Energy 0.275968 Eh
Sum of electronic and zero-point Energies -934.469705 Eh
Sum of electronic and thermal Energies -934.446863 Eh
Sum of electronic and thermal Enthalpies -934.445919 Eh
Sum of electronic and thermal Free Energies -934.529217 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7992 2.8957 1.8640 3.5353

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.7638 -169.3686 -113.7776 6.5077 -5.2386 -10.4805

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