GENERAL INFO

Title: 000093629
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65051
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -899.622461144 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3432 -1.4067 0.5214 2.7823

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4805 -118.3970 -135.6512 5.7045 -0.9629 -4.6073

JOB |

Energies

Energy Value Units
SCF Done: -899.622442072 Eh
Zero-point correction 0.351944 Eh
Thermal correction to Energy 0.372181 Eh
Thermal correction to Enthalpy 0.373125 Eh
Thermal correction to Gibbs Free Energy 0.302110 Eh
Sum of electronic and zero-point Energies -899.270498 Eh
Sum of electronic and thermal Energies -899.250261 Eh
Sum of electronic and thermal Enthalpies -899.249317 Eh
Sum of electronic and thermal Free Energies -899.320332 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3423 1.5011 0.0654 2.7828

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4455 -117.3467 -136.8030 5.7869 0.4356 0.0265

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