GENERAL INFO

Title: 000240786
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148437
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H29N5O2
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: -1164.11984116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6815 8.3067 -0.9933 9.1401

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.6788 -168.8721 -158.3884 14.3914 -6.9740 0.9093

JOB |

Energies

Energy Value Units
SCF Done: -1164.11985321 Eh
Zero-point correction 0.460819 Eh
Thermal correction to Energy 0.487746 Eh
Thermal correction to Enthalpy 0.488690 Eh
Thermal correction to Gibbs Free Energy 0.399414 Eh
Sum of electronic and zero-point Energies -1163.659034 Eh
Sum of electronic and thermal Energies -1163.632107 Eh
Sum of electronic and thermal Enthalpies -1163.631163 Eh
Sum of electronic and thermal Free Energies -1163.720439 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0706 -5.2368 -2.4720 9.1394

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.6059 -157.4656 -158.8232 3.1373 9.8787 2.6512

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