GENERAL INFO

Title: 000151410
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94414
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 23 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: -974.077433814 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1727 -0.8493 5.8311 5.8952

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9914 -123.0315 -123.7524 7.1622 7.9253 3.6751

JOB |

Energies

Energy Value Units
SCF Done: -974.077330099 Eh
Zero-point correction 0.365195 Eh
Thermal correction to Energy 0.388223 Eh
Thermal correction to Enthalpy 0.389167 Eh
Thermal correction to Gibbs Free Energy 0.306976 Eh
Sum of electronic and zero-point Energies -973.712135 Eh
Sum of electronic and thermal Energies -973.689107 Eh
Sum of electronic and thermal Enthalpies -973.688163 Eh
Sum of electronic and thermal Free Energies -973.770354 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4595 0.0732 -5.8765 5.8949

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3071 -120.0646 -125.3797 -8.7131 5.7366 -3.8335

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