GENERAL INFO

Title: 000033382
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21912
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 31 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: -900.876544930 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5860 -0.0084 -0.8087 2.7095

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.4787 -116.8714 -132.5345 -0.0845 0.6374 0.0703

JOB |

Energies

Energy Value Units
SCF Done: -900.876541917 Eh
Zero-point correction 0.458424 Eh
Thermal correction to Energy 0.483005 Eh
Thermal correction to Enthalpy 0.483949 Eh
Thermal correction to Gibbs Free Energy 0.400848 Eh
Sum of electronic and zero-point Energies -900.418118 Eh
Sum of electronic and thermal Energies -900.393537 Eh
Sum of electronic and thermal Enthalpies -900.392593 Eh
Sum of electronic and thermal Free Energies -900.475694 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5819 0.0164 -0.8214 2.7095

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.5083 -116.8713 -132.5097 -0.1159 -0.4660 0.0153

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