GENERAL INFO

Title: 000036166
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23976
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: -785.466837734 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4455 0.2328 1.3889 3.7222

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5552 -114.5413 -106.8019 -1.3887 -2.0493 -1.1351

JOB |

Energies

Energy Value Units
SCF Done: -785.466944862 Eh
Zero-point correction 0.344774 Eh
Thermal correction to Energy 0.359980 Eh
Thermal correction to Enthalpy 0.360924 Eh
Thermal correction to Gibbs Free Energy 0.301917 Eh
Sum of electronic and zero-point Energies -785.122171 Eh
Sum of electronic and thermal Energies -785.106965 Eh
Sum of electronic and thermal Enthalpies -785.106021 Eh
Sum of electronic and thermal Free Energies -785.165028 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3853 -1.3678 -0.7260 3.7227

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2731 -106.8782 -114.3329 -1.0909 -1.9502 1.6069

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