GENERAL INFO

Title: 000037899
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25234
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 21 N 3 O 2
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: -859.593464198 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5292 -0.0140 0.1389 4.5313

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4979 -100.9182 -117.6284 11.9258 -1.6082 0.3561

JOB |

Energies

Energy Value Units
SCF Done: -859.593395192 Eh
Zero-point correction 0.334757 Eh
Thermal correction to Energy 0.354249 Eh
Thermal correction to Enthalpy 0.355193 Eh
Thermal correction to Gibbs Free Energy 0.283755 Eh
Sum of electronic and zero-point Energies -859.258638 Eh
Sum of electronic and thermal Energies -859.239146 Eh
Sum of electronic and thermal Enthalpies -859.238202 Eh
Sum of electronic and thermal Free Energies -859.309640 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5285 -0.0317 -0.1616 4.5314

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0867 -100.7255 -117.6394 -11.9629 2.0611 -0.4827

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