GENERAL INFO

Title: 000207614
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123449
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 25 N 5 O 2
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: -1161.71572600 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2778 -3.2345 1.2826 8.0668

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8217 -141.7092 -155.4912 6.1040 -15.8656 -1.5077

JOB |

Energies

Energy Value Units
SCF Done: -1161.71565317 Eh
Zero-point correction 0.420748 Eh
Thermal correction to Energy 0.445951 Eh
Thermal correction to Enthalpy 0.446895 Eh
Thermal correction to Gibbs Free Energy 0.360958 Eh
Sum of electronic and zero-point Energies -1161.294905 Eh
Sum of electronic and thermal Energies -1161.269702 Eh
Sum of electronic and thermal Enthalpies -1161.268758 Eh
Sum of electronic and thermal Free Energies -1161.354695 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2055 -3.6273 -0.0343 8.0670

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5051 -141.4268 -154.8835 12.7589 -11.6605 3.7175

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