GENERAL INFO

Title: 000201021
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119814
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 31 N 3
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: -715.299157708 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8781 -0.1804 -0.4030 0.9828

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4893 -105.4255 -111.2635 -2.6909 4.9022 1.3705

JOB |

Energies

Energy Value Units
SCF Done: -715.298945698 Eh
Zero-point correction 0.437203 Eh
Thermal correction to Energy 0.458228 Eh
Thermal correction to Enthalpy 0.459172 Eh
Thermal correction to Gibbs Free Energy 0.384667 Eh
Sum of electronic and zero-point Energies -714.861743 Eh
Sum of electronic and thermal Energies -714.840718 Eh
Sum of electronic and thermal Enthalpies -714.839774 Eh
Sum of electronic and thermal Free Energies -714.914278 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8737 0.3585 0.2710 0.9825

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5000 -105.6208 -111.1454 -0.0269 -5.5839 -1.7838

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