GENERAL INFO

Title: 000264839
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167100
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H27N3O2
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: -863.103313290 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0770 -6.1165 1.0340 6.2038

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6868 -122.0590 -114.2687 14.7778 1.8878 3.8458

JOB |

Energies

Energy Value Units
SCF Done: -863.103240020 Eh
Zero-point correction 0.400375 Eh
Thermal correction to Energy 0.421483 Eh
Thermal correction to Enthalpy 0.422427 Eh
Thermal correction to Gibbs Free Energy 0.351285 Eh
Sum of electronic and zero-point Energies -862.702865 Eh
Sum of electronic and thermal Energies -862.681757 Eh
Sum of electronic and thermal Enthalpies -862.680813 Eh
Sum of electronic and thermal Free Energies -862.751955 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0044 -3.6203 0.5799 6.2038

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4241 -130.5648 -114.2944 -9.9363 3.0425 -1.3618

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