GENERAL INFO

Title: 000275353
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192055
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H19N3O2
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: -934.489465264 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0236 0.5548 -3.2630 4.4829

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6266 -117.6013 -137.1293 4.8675 6.5550 -2.0747

JOB |

Energies

Energy Value Units
SCF Done: -934.489404458 Eh
Zero-point correction 0.315254 Eh
Thermal correction to Energy 0.337256 Eh
Thermal correction to Enthalpy 0.338201 Eh
Thermal correction to Gibbs Free Energy 0.262725 Eh
Sum of electronic and zero-point Energies -934.174150 Eh
Sum of electronic and thermal Energies -934.152148 Eh
Sum of electronic and thermal Enthalpies -934.151204 Eh
Sum of electronic and thermal Free Energies -934.226679 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8729 0.9418 -3.3098 4.4828

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3936 -117.8420 -138.7094 3.4516 4.9090 0.9491

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