GENERAL INFO

Title: 000130701
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75553
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 26 N 6 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: -1178.92356672 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5608 1.8213 1.6973 5.1961

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2594 -138.8627 -161.9115 -9.3769 -1.0367 -0.1347

JOB |

Energies

Energy Value Units
SCF Done: -1178.92350486 Eh
Zero-point correction 0.432104 Eh
Thermal correction to Energy 0.458764 Eh
Thermal correction to Enthalpy 0.459708 Eh
Thermal correction to Gibbs Free Energy 0.375440 Eh
Sum of electronic and zero-point Energies -1178.491401 Eh
Sum of electronic and thermal Energies -1178.464741 Eh
Sum of electronic and thermal Enthalpies -1178.463797 Eh
Sum of electronic and thermal Free Energies -1178.548065 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8091 -0.1328 -1.9663 5.1973

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9796 -130.7786 -161.9122 11.9112 -0.2459 0.3950

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