GENERAL INFO

Title: 000154765
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97440
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: -708.198193696 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7354 1.0384 -0.2032 2.9329

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4389 -101.9355 -105.7845 -0.3430 -0.2378 -0.4274

JOB |

Energies

Energy Value Units
SCF Done: -708.198182586 Eh
Zero-point correction 0.302804 Eh
Thermal correction to Energy 0.320324 Eh
Thermal correction to Enthalpy 0.321269 Eh
Thermal correction to Gibbs Free Energy 0.258019 Eh
Sum of electronic and zero-point Energies -707.895379 Eh
Sum of electronic and thermal Energies -707.877858 Eh
Sum of electronic and thermal Enthalpies -707.876914 Eh
Sum of electronic and thermal Free Energies -707.940163 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7390 1.0246 0.2239 2.9329

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2181 -102.0644 -105.7746 0.0358 0.2294 0.4257

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