GENERAL INFO

Title: 000267064
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165440
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H32N4O2
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: -1035.04578344 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4698 -4.6586 -0.0313 4.6823

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.7581 -137.9237 -144.6412 -2.4814 18.3510 2.8009

JOB |

Energies

Energy Value Units
SCF Done: -1035.04549456 Eh
Zero-point correction 0.472783 Eh
Thermal correction to Energy 0.499746 Eh
Thermal correction to Enthalpy 0.500690 Eh
Thermal correction to Gibbs Free Energy 0.413431 Eh
Sum of electronic and zero-point Energies -1034.572712 Eh
Sum of electronic and thermal Energies -1034.545748 Eh
Sum of electronic and thermal Enthalpies -1034.544804 Eh
Sum of electronic and thermal Free Energies -1034.632064 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4249 -4.6635 0.0724 4.6833

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.8333 -138.0003 -146.0746 0.3291 18.6739 0.5908

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