GENERAL INFO

Title: 000021374
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14393
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -784.249473904 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4845 0.0900 -0.1637 4.4884

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0763 -102.7700 -119.8735 0.6395 0.2464 0.6030

JOB |

Energies

Energy Value Units
SCF Done: -784.249494989 Eh
Zero-point correction 0.313704 Eh
Thermal correction to Energy 0.332362 Eh
Thermal correction to Enthalpy 0.333306 Eh
Thermal correction to Gibbs Free Energy 0.264385 Eh
Sum of electronic and zero-point Energies -783.935791 Eh
Sum of electronic and thermal Energies -783.917133 Eh
Sum of electronic and thermal Enthalpies -783.916189 Eh
Sum of electronic and thermal Free Energies -783.985110 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4781 0.1273 0.2763 4.4885

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6158 -102.7405 -119.8624 -1.1470 -1.2036 0.5005

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