GENERAL INFO

Title: 000225423
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134650
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H23N3O2
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: -1051.14156142 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.8586 -3.6760 -1.1234 14.3818

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.7789 -146.5129 -136.1985 19.6486 8.0220 2.5577

JOB |

Energies

Energy Value Units
SCF Done: -1051.14153765 Eh
Zero-point correction 0.382620 Eh
Thermal correction to Energy 0.406395 Eh
Thermal correction to Enthalpy 0.407339 Eh
Thermal correction to Gibbs Free Energy 0.327851 Eh
Sum of electronic and zero-point Energies -1050.758917 Eh
Sum of electronic and thermal Energies -1050.735143 Eh
Sum of electronic and thermal Enthalpies -1050.734199 Eh
Sum of electronic and thermal Free Energies -1050.813687 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.9916 3.2691 0.6402 14.3827

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.0264 -140.5137 -140.5946 20.0391 3.2083 -5.7621

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