GENERAL INFO

Title: 000232298
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139313
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H27N5O
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: -973.601737979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.9839 3.3296 -5.7737 13.7126

Quadrupole moment

XX YY ZZ XY XZ YZ
-233.7748 -118.4826 -138.1272 18.2684 -28.6538 -2.0828

JOB |

Energies

Energy Value Units
SCF Done: -973.601736805 Eh
Zero-point correction 0.418510 Eh
Thermal correction to Energy 0.443154 Eh
Thermal correction to Enthalpy 0.444098 Eh
Thermal correction to Gibbs Free Energy 0.359859 Eh
Sum of electronic and zero-point Energies -973.183227 Eh
Sum of electronic and thermal Energies -973.158583 Eh
Sum of electronic and thermal Enthalpies -973.157639 Eh
Sum of electronic and thermal Free Energies -973.241878 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.9990 2.7015 -6.0632 13.7127

Quadrupole moment

XX YY ZZ XY XZ YZ
-243.2521 -119.1491 -137.6587 16.3724 -32.7563 -3.8597

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