GENERAL INFO

Title: 000019689
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15383
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 19 N 3 O 1
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: -859.383920393 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9578 -2.1341 0.2076 6.3318

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7252 -102.5595 -124.7177 0.7580 1.6858 0.0781

JOB |

Energies

Energy Value Units
SCF Done: -859.383909743 Eh
Zero-point correction 0.317670 Eh
Thermal correction to Energy 0.337301 Eh
Thermal correction to Enthalpy 0.338245 Eh
Thermal correction to Gibbs Free Energy 0.267882 Eh
Sum of electronic and zero-point Energies -859.066240 Eh
Sum of electronic and thermal Energies -859.046609 Eh
Sum of electronic and thermal Enthalpies -859.045665 Eh
Sum of electronic and thermal Free Energies -859.116027 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9738 2.0989 0.0164 6.3319

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0106 -102.8947 -124.7766 -1.4617 0.0450 -0.1061

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