GENERAL INFO

Title: 000180397
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109525
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 25 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: -942.942460703 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2214 -1.7764 -0.4407 2.2004

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5799 -122.7873 -135.6125 -0.5463 0.8339 4.4986

JOB |

Energies

Energy Value Units
SCF Done: -942.942436682 Eh
Zero-point correction 0.396244 Eh
Thermal correction to Energy 0.419021 Eh
Thermal correction to Enthalpy 0.419965 Eh
Thermal correction to Gibbs Free Energy 0.339068 Eh
Sum of electronic and zero-point Energies -942.546193 Eh
Sum of electronic and thermal Energies -942.523416 Eh
Sum of electronic and thermal Enthalpies -942.522472 Eh
Sum of electronic and thermal Free Energies -942.603369 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2440 -1.8138 0.0491 2.2000

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9313 -121.6158 -136.9333 0.1020 0.8428 -1.3494

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