GENERAL INFO

Title: 000212051
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124211
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H31N3
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: -829.498099877 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3218 1.6482 -1.4644 2.5707

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9130 -118.8502 -129.3341 3.0506 0.2697 0.8263

JOB |

Energies

Energy Value Units
SCF Done: -829.498081105 Eh
Zero-point correction 0.452595 Eh
Thermal correction to Energy 0.476828 Eh
Thermal correction to Enthalpy 0.477772 Eh
Thermal correction to Gibbs Free Energy 0.394530 Eh
Sum of electronic and zero-point Energies -829.045486 Eh
Sum of electronic and thermal Energies -829.021253 Eh
Sum of electronic and thermal Enthalpies -829.020309 Eh
Sum of electronic and thermal Free Energies -829.103551 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4506 -1.4267 1.5710 2.5706

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3887 -118.6080 -129.6335 -3.4270 -0.1403 0.5846

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