GENERAL INFO

Title: 000129730
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67004
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 17 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: -745.006377516 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2546 -1.5053 -1.5576 2.1810

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6354 -99.1665 -111.0515 0.0035 10.7426 4.0060

JOB |

Energies

Energy Value Units
SCF Done: -745.006403841 Eh
Zero-point correction 0.291774 Eh
Thermal correction to Energy 0.305876 Eh
Thermal correction to Enthalpy 0.306820 Eh
Thermal correction to Gibbs Free Energy 0.251071 Eh
Sum of electronic and zero-point Energies -744.714630 Eh
Sum of electronic and thermal Energies -744.700528 Eh
Sum of electronic and thermal Enthalpies -744.699584 Eh
Sum of electronic and thermal Free Energies -744.755333 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1117 -1.4457 1.6293 2.1811

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1884 -99.6126 -111.2020 0.6396 10.5647 -3.6647

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