GENERAL INFO

Title: 000209099
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123090
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 19 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: -708.176876264 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8041 -2.4169 2.6208 5.2135

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2293 -102.3338 -105.4025 -1.3777 5.3177 0.8816

JOB |

Energies

Energy Value Units
SCF Done: -708.176889323 Eh
Zero-point correction 0.307235 Eh
Thermal correction to Energy 0.322153 Eh
Thermal correction to Enthalpy 0.323097 Eh
Thermal correction to Gibbs Free Energy 0.264158 Eh
Sum of electronic and zero-point Energies -707.869654 Eh
Sum of electronic and thermal Energies -707.854737 Eh
Sum of electronic and thermal Enthalpies -707.853792 Eh
Sum of electronic and thermal Free Energies -707.912731 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7920 2.1055 -2.8930 5.2136

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7208 -102.2606 -105.6336 0.9305 -6.2067 0.6565

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