GENERAL INFO

Title: 000191982
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114783
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 23 N 1 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: -866.632876848 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2657 -3.0008 2.3314 4.4242

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5656 -135.6185 -130.7250 8.6486 -0.9937 1.6475

JOB |

Energies

Energy Value Units
SCF Done: -866.632841030 Eh
Zero-point correction 0.371343 Eh
Thermal correction to Energy 0.391863 Eh
Thermal correction to Enthalpy 0.392807 Eh
Thermal correction to Gibbs Free Energy 0.318869 Eh
Sum of electronic and zero-point Energies -866.261498 Eh
Sum of electronic and thermal Energies -866.240978 Eh
Sum of electronic and thermal Enthalpies -866.240034 Eh
Sum of electronic and thermal Free Energies -866.313972 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3410 -3.2727 1.8395 4.4243

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8712 -135.2513 -130.5618 8.8694 -0.3097 0.7470

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