GENERAL INFO

Title: 000103749
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83506
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 19 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -484.613918497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7571 0.3552 1.8345 5.1109

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0312 -70.5154 -77.5200 0.8336 7.5432 -1.2888

JOB |

Energies

Energy Value Units
SCF Done: -484.613927854 Eh
Zero-point correction 0.271967 Eh
Thermal correction to Energy 0.287613 Eh
Thermal correction to Enthalpy 0.288558 Eh
Thermal correction to Gibbs Free Energy 0.227613 Eh
Sum of electronic and zero-point Energies -484.341961 Eh
Sum of electronic and thermal Energies -484.326314 Eh
Sum of electronic and thermal Enthalpies -484.325370 Eh
Sum of electronic and thermal Free Energies -484.386315 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7310 0.3791 1.8963 5.1109

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1998 -70.5127 -77.7667 1.1895 8.3762 -1.3178

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