GENERAL INFO

Title: 000015473
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12406
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 23 N 3 O 2
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: -1051.10891249 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9192 4.9915 1.8859 5.4145

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7460 -143.6584 -137.4815 2.0355 6.1860 -0.0496

JOB |

Energies

Energy Value Units
SCF Done: -1051.10886222 Eh
Zero-point correction 0.385418 Eh
Thermal correction to Energy 0.408444 Eh
Thermal correction to Enthalpy 0.409388 Eh
Thermal correction to Gibbs Free Energy 0.332431 Eh
Sum of electronic and zero-point Energies -1050.723444 Eh
Sum of electronic and thermal Energies -1050.700418 Eh
Sum of electronic and thermal Enthalpies -1050.699474 Eh
Sum of electronic and thermal Free Energies -1050.776431 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1402 4.3423 3.0277 5.4151

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1866 -143.5226 -137.5162 -0.1226 6.2898 -1.3282

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