GENERAL INFO

Title: 000034918
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26865
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 35 N 5
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: -979.383328875 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4155 0.1545 -1.2142 2.7079

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4601 -130.0995 -146.0053 -0.5036 -4.5304 0.0376

JOB |

Energies

Energy Value Units
SCF Done: -979.383261250 Eh
Zero-point correction 0.513105 Eh
Thermal correction to Energy 0.541432 Eh
Thermal correction to Enthalpy 0.542376 Eh
Thermal correction to Gibbs Free Energy 0.449787 Eh
Sum of electronic and zero-point Energies -978.870157 Eh
Sum of electronic and thermal Energies -978.841829 Eh
Sum of electronic and thermal Enthalpies -978.840885 Eh
Sum of electronic and thermal Free Energies -978.933474 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4118 0.2964 1.1941 2.7075

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0018 -130.2068 -145.9787 0.0328 -4.5910 -1.2393

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