GENERAL INFO

Title: 000033849
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21593
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -785.443374560 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3530 -1.1440 1.0922 2.0814

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2212 -118.9477 -111.1393 1.8780 -4.5491 0.0803

JOB |

Energies

Energy Value Units
SCF Done: -785.443331898 Eh
Zero-point correction 0.337832 Eh
Thermal correction to Energy 0.356339 Eh
Thermal correction to Enthalpy 0.357283 Eh
Thermal correction to Gibbs Free Energy 0.287248 Eh
Sum of electronic and zero-point Energies -785.105499 Eh
Sum of electronic and thermal Energies -785.086993 Eh
Sum of electronic and thermal Enthalpies -785.086048 Eh
Sum of electronic and thermal Free Energies -785.156084 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4572 -1.1246 -0.9715 2.0814

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0319 -119.0569 -111.8381 -1.6591 -2.9651 -0.3462

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