GENERAL INFO

Title: 000045456
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28189
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 33 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: -872.568249188 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2286 -0.8100 -1.6806 1.8796

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3823 -130.9940 -129.4570 -6.1116 -10.8464 4.0854

JOB |

Energies

Energy Value Units
SCF Done: -872.568195871 Eh
Zero-point correction 0.479857 Eh
Thermal correction to Energy 0.505354 Eh
Thermal correction to Enthalpy 0.506298 Eh
Thermal correction to Gibbs Free Energy 0.418990 Eh
Sum of electronic and zero-point Energies -872.088339 Eh
Sum of electronic and thermal Energies -872.062842 Eh
Sum of electronic and thermal Enthalpies -872.061898 Eh
Sum of electronic and thermal Free Energies -872.149206 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1890 0.7799 -1.6997 1.8796

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8680 -131.8634 -129.4529 -6.0011 11.3756 -3.3115

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