GENERAL INFO

Title: 000213586
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124755
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H25N3O2
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: -1052.33045171 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2566 -0.6190 -2.2580 2.3553

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.3226 -125.4460 -146.0474 -35.9311 -17.0520 3.6678

JOB |

Energies

Energy Value Units
SCF Done: -1052.33045705 Eh
Zero-point correction 0.407719 Eh
Thermal correction to Energy 0.432071 Eh
Thermal correction to Enthalpy 0.433016 Eh
Thermal correction to Gibbs Free Energy 0.350742 Eh
Sum of electronic and zero-point Energies -1051.922738 Eh
Sum of electronic and thermal Energies -1051.898386 Eh
Sum of electronic and thermal Enthalpies -1051.897441 Eh
Sum of electronic and thermal Free Energies -1051.979715 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2591 0.5652 -2.2717 2.3553

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.3662 -125.6241 -145.8796 -35.4385 17.5876 -4.1036

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