GENERAL INFO

Title: 000042111
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27022
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 22 N 4 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: -1180.35695590 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3553 -5.6620 -1.5476 5.8804

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3989 -129.7620 -156.2421 5.7962 6.8525 6.1868

JOB |

Energies

Energy Value Units
SCF Done: -1180.35695716 Eh
Zero-point correction 0.385880 Eh
Thermal correction to Energy 0.410810 Eh
Thermal correction to Enthalpy 0.411754 Eh
Thermal correction to Gibbs Free Energy 0.329123 Eh
Sum of electronic and zero-point Energies -1179.971077 Eh
Sum of electronic and thermal Energies -1179.946148 Eh
Sum of electronic and thermal Enthalpies -1179.945203 Eh
Sum of electronic and thermal Free Energies -1180.027834 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1919 5.8383 0.6712 5.8799

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5242 -129.1932 -158.1316 -6.7508 -4.3596 1.0658

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