GENERAL INFO

Title: 000088352
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56689
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: -1180.21752127 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3201 0.4439 -1.2488 1.3635

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.6767 -134.3967 -163.6317 -16.8857 17.8803 13.7047

JOB |

Energies

Energy Value Units
SCF Done: -1180.21748622 Eh
Zero-point correction 0.383753 Eh
Thermal correction to Energy 0.407762 Eh
Thermal correction to Enthalpy 0.408707 Eh
Thermal correction to Gibbs Free Energy 0.328277 Eh
Sum of electronic and zero-point Energies -1179.833733 Eh
Sum of electronic and thermal Energies -1179.809724 Eh
Sum of electronic and thermal Enthalpies -1179.808780 Eh
Sum of electronic and thermal Free Energies -1179.889210 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3561 0.2071 1.3002 1.3639

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.1965 -135.7433 -167.0262 16.5365 18.0851 -11.7359

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