GENERAL INFO

Title: 000127645
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66532
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 30 N 6 O 1
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: -1106.14932442 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1934 1.1361 8.1195 8.2850

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.2683 -148.4900 -152.2851 -5.5267 -14.7611 0.1048

JOB |

Energies

Energy Value Units
SCF Done: -1106.14933033 Eh
Zero-point correction 0.471084 Eh
Thermal correction to Energy 0.497020 Eh
Thermal correction to Enthalpy 0.497964 Eh
Thermal correction to Gibbs Free Energy 0.409640 Eh
Sum of electronic and zero-point Energies -1105.678246 Eh
Sum of electronic and thermal Energies -1105.652310 Eh
Sum of electronic and thermal Enthalpies -1105.651366 Eh
Sum of electronic and thermal Free Energies -1105.739690 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0310 7.9815 0.9028 8.2852

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.7155 -155.9613 -149.6086 14.0541 4.0410 -4.3704

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