GENERAL INFO

Title: 000129455
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67191
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: -1180.36192004 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4825 -1.1698 -2.4172 3.0674

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.0452 -163.2478 -165.9241 -24.5359 -6.1116 -11.8606

JOB |

Energies

Energy Value Units
SCF Done: -1180.36198789 Eh
Zero-point correction 0.389836 Eh
Thermal correction to Energy 0.411789 Eh
Thermal correction to Enthalpy 0.412733 Eh
Thermal correction to Gibbs Free Energy 0.338048 Eh
Sum of electronic and zero-point Energies -1179.972152 Eh
Sum of electronic and thermal Energies -1179.950199 Eh
Sum of electronic and thermal Enthalpies -1179.949254 Eh
Sum of electronic and thermal Free Energies -1180.023940 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4206 -1.0644 -2.5014 3.0672

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.5825 -161.4489 -166.7754 -24.8743 -8.1907 -10.8836

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