GENERAL INFO

Title: 000063423
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43715
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 21 N 3 O 3
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: -1125.07768625 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2837 4.0194 4.8124 6.4002

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.7596 -135.7805 -146.1080 -19.8899 -0.0139 6.2244

JOB |

Energies

Energy Value Units
SCF Done: -1125.07757539 Eh
Zero-point correction 0.367216 Eh
Thermal correction to Energy 0.390501 Eh
Thermal correction to Enthalpy 0.391445 Eh
Thermal correction to Gibbs Free Energy 0.313219 Eh
Sum of electronic and zero-point Energies -1124.710359 Eh
Sum of electronic and thermal Energies -1124.687075 Eh
Sum of electronic and thermal Enthalpies -1124.686131 Eh
Sum of electronic and thermal Free Energies -1124.764356 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2628 3.6146 4.7731 6.4007

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4579 -147.6240 -146.8062 -18.2608 -1.8084 5.4355

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