GENERAL INFO

Title: 000058410
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35388
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -824.742637257 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6908 0.6046 -0.1241 1.7999

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4481 -108.5509 -122.8865 7.9259 2.3112 4.7357

JOB |

Energies

Energy Value Units
SCF Done: -824.742572230 Eh
Zero-point correction 0.444713 Eh
Thermal correction to Energy 0.468577 Eh
Thermal correction to Enthalpy 0.469521 Eh
Thermal correction to Gibbs Free Energy 0.388308 Eh
Sum of electronic and zero-point Energies -824.297859 Eh
Sum of electronic and thermal Energies -824.273995 Eh
Sum of electronic and thermal Enthalpies -824.273051 Eh
Sum of electronic and thermal Free Energies -824.354264 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6977 0.5945 -0.0729 1.8003

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5193 -109.3217 -122.3108 7.6068 3.1652 5.6243

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