GENERAL INFO

Title: 000200637
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120056
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 25 N 3 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: -1052.36566001 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4204 -0.6296 -0.2352 3.4859

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5177 -133.1251 -143.2557 6.8221 -10.6663 0.2540

JOB |

Energies

Energy Value Units
SCF Done: -1052.36566704 Eh
Zero-point correction 0.412950 Eh
Thermal correction to Energy 0.435074 Eh
Thermal correction to Enthalpy 0.436018 Eh
Thermal correction to Gibbs Free Energy 0.360097 Eh
Sum of electronic and zero-point Energies -1051.952717 Eh
Sum of electronic and thermal Energies -1051.930593 Eh
Sum of electronic and thermal Enthalpies -1051.929649 Eh
Sum of electronic and thermal Free Energies -1052.005570 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4197 -0.6510 0.1869 3.4861

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5929 -133.2497 -143.6326 -6.9101 -10.2337 -0.8646

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