GENERAL INFO

Title: 000203471
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120753
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: -784.290171683 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5201 0.8386 -0.3114 4.6078

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.9138 -102.4394 -111.0200 3.9443 -2.2892 -7.8342

JOB |

Energies

Energy Value Units
SCF Done: -784.290200201 Eh
Zero-point correction 0.319435 Eh
Thermal correction to Energy 0.335677 Eh
Thermal correction to Enthalpy 0.336622 Eh
Thermal correction to Gibbs Free Energy 0.274879 Eh
Sum of electronic and zero-point Energies -783.970765 Eh
Sum of electronic and thermal Energies -783.954523 Eh
Sum of electronic and thermal Enthalpies -783.953579 Eh
Sum of electronic and thermal Free Energies -784.015321 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5167 0.9140 -0.0340 4.6084

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.7863 -98.7957 -114.7231 4.6867 -0.8852 -3.9925

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