GENERAL INFO

Title: 000043921
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29054
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 24 N 1
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -601.561869447 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
20.3457 0.0168 1.2393 20.3834

Quadrupole moment

XX YY ZZ XY XZ YZ
23.0154 -80.0829 -87.2338 -0.0683 2.6573 -0.2538

JOB |

Energies

Energy Value Units
SCF Done: -601.561889955 Eh
Zero-point correction 0.352295 Eh
Thermal correction to Energy 0.368344 Eh
Thermal correction to Enthalpy 0.369288 Eh
Thermal correction to Gibbs Free Energy 0.307449 Eh
Sum of electronic and zero-point Energies -601.209595 Eh
Sum of electronic and thermal Energies -601.193546 Eh
Sum of electronic and thermal Enthalpies -601.192602 Eh
Sum of electronic and thermal Free Energies -601.254441 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
18.8473 0.0175 -0.9179 18.8696

Quadrupole moment

XX YY ZZ XY XZ YZ
10.7067 -80.0745 -87.3041 0.0845 -0.6451 0.0491

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