GENERAL INFO

Title: 000261989
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168809
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H21N3O2
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: -1049.93826418 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8296 3.7137 1.9338 4.2684

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.4177 -112.6346 -138.6243 -25.7045 -8.8724 4.2659

JOB |

Energies

Energy Value Units
SCF Done: -1049.93826200 Eh
Zero-point correction 0.363507 Eh
Thermal correction to Energy 0.386007 Eh
Thermal correction to Enthalpy 0.386951 Eh
Thermal correction to Gibbs Free Energy 0.310432 Eh
Sum of electronic and zero-point Energies -1049.574755 Eh
Sum of electronic and thermal Energies -1049.552255 Eh
Sum of electronic and thermal Enthalpies -1049.551311 Eh
Sum of electronic and thermal Free Energies -1049.627830 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2120 3.8587 1.8146 4.2693

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6268 -130.9263 -136.9158 -30.0213 -9.5787 3.9655

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