GENERAL INFO

Title: 000131640
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75102
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: -1161.73967122 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4190 0.8306 0.0877 3.5195

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.5978 -155.8721 -152.7646 4.6169 3.2207 -1.9150

JOB |

Energies

Energy Value Units
SCF Done: -1161.73967520 Eh
Zero-point correction 0.418617 Eh
Thermal correction to Energy 0.444582 Eh
Thermal correction to Enthalpy 0.445526 Eh
Thermal correction to Gibbs Free Energy 0.358684 Eh
Sum of electronic and zero-point Energies -1161.321058 Eh
Sum of electronic and thermal Energies -1161.295094 Eh
Sum of electronic and thermal Enthalpies -1161.294149 Eh
Sum of electronic and thermal Free Energies -1161.380991 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4238 -0.7728 -0.2581 3.5194

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.1523 -154.7088 -153.7661 -3.4218 -4.2074 -2.3781

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