GENERAL INFO

Title: 000027231
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18672
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: -942.940260604 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0616 -1.2107 1.8564 2.2172

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8809 -123.4456 -133.4292 8.0345 -8.0795 1.0173

JOB |

Energies

Energy Value Units
SCF Done: -942.940242893 Eh
Zero-point correction 0.396621 Eh
Thermal correction to Energy 0.419942 Eh
Thermal correction to Enthalpy 0.420886 Eh
Thermal correction to Gibbs Free Energy 0.339369 Eh
Sum of electronic and zero-point Energies -942.543622 Eh
Sum of electronic and thermal Energies -942.520301 Eh
Sum of electronic and thermal Enthalpies -942.519357 Eh
Sum of electronic and thermal Free Energies -942.600874 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0458 -1.7254 1.3921 2.2174

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1783 -124.5109 -132.0893 10.0846 -4.9432 3.8199

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