GENERAL INFO

Title: 000025334
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17589
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: -484.646979006 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4428 -0.1613 -0.8773 0.9958

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0158 -73.5068 -76.1807 0.7347 1.6274 1.1106

JOB |

Energies

Energy Value Units
SCF Done: -484.647187802 Eh
Zero-point correction 0.282683 Eh
Thermal correction to Energy 0.292770 Eh
Thermal correction to Enthalpy 0.293714 Eh
Thermal correction to Gibbs Free Energy 0.248025 Eh
Sum of electronic and zero-point Energies -484.364505 Eh
Sum of electronic and thermal Energies -484.354418 Eh
Sum of electronic and thermal Enthalpies -484.353474 Eh
Sum of electronic and thermal Free Energies -484.399162 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4421 -0.1088 -0.8855 0.9957

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0588 -73.6415 -76.0414 0.6434 1.6243 1.2877

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