GENERAL INFO

Title: 000028290
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23168
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 19 N 1 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: -825.205359059 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2809 -0.3973 -0.3957 2.3488

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8482 -106.4893 -115.1678 -2.4944 0.4024 -1.7308

JOB |

Energies

Energy Value Units
SCF Done: -825.205367480 Eh
Zero-point correction 0.311542 Eh
Thermal correction to Energy 0.328266 Eh
Thermal correction to Enthalpy 0.329211 Eh
Thermal correction to Gibbs Free Energy 0.267637 Eh
Sum of electronic and zero-point Energies -824.893825 Eh
Sum of electronic and thermal Energies -824.877101 Eh
Sum of electronic and thermal Enthalpies -824.876157 Eh
Sum of electronic and thermal Free Energies -824.937730 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2599 -0.4648 0.4407 2.3489

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7363 -106.3550 -115.2410 2.3975 0.1816 1.6271

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