GENERAL INFO

Title: 000208942
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123155
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 21 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: -936.708584536 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1877 1.0855 0.2506 1.6284

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9953 -117.2410 -134.0303 -2.6089 1.6669 -1.3529

JOB |

Energies

Energy Value Units
SCF Done: -936.708579258 Eh
Zero-point correction 0.354093 Eh
Thermal correction to Energy 0.374418 Eh
Thermal correction to Enthalpy 0.375362 Eh
Thermal correction to Gibbs Free Energy 0.301406 Eh
Sum of electronic and zero-point Energies -936.354486 Eh
Sum of electronic and thermal Energies -936.334161 Eh
Sum of electronic and thermal Enthalpies -936.333217 Eh
Sum of electronic and thermal Free Energies -936.407173 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1459 -1.1354 -0.2231 1.6285

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5358 -117.4421 -133.9338 2.2110 -1.5481 -1.9730

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