GENERAL INFO

Title: 000070558
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47013
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 21 N 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: -747.389524586 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5784 -0.9652 2.1106 2.3918

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5499 -105.2309 -114.5252 -4.8353 13.9613 4.3130

JOB |

Energies

Energy Value Units
SCF Done: -747.389578639 Eh
Zero-point correction 0.332452 Eh
Thermal correction to Energy 0.350144 Eh
Thermal correction to Enthalpy 0.351088 Eh
Thermal correction to Gibbs Free Energy 0.285771 Eh
Sum of electronic and zero-point Energies -747.057127 Eh
Sum of electronic and thermal Energies -747.039435 Eh
Sum of electronic and thermal Enthalpies -747.038491 Eh
Sum of electronic and thermal Free Energies -747.103807 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4297 1.7471 1.5761 2.3919

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6587 -111.0292 -110.5650 -9.2540 -10.1916 -7.2773

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