GENERAL INFO

Title: 000133230
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68463
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 18 N 2
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: -538.731520718 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8333 -1.1619 -1.4689 2.6209

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5984 -75.2089 -83.3804 4.5165 1.2904 1.6081

JOB |

Energies

Energy Value Units
SCF Done: -538.731520062 Eh
Zero-point correction 0.269336 Eh
Thermal correction to Energy 0.284191 Eh
Thermal correction to Enthalpy 0.285135 Eh
Thermal correction to Gibbs Free Energy 0.228107 Eh
Sum of electronic and zero-point Energies -538.462184 Eh
Sum of electronic and thermal Energies -538.447330 Eh
Sum of electronic and thermal Enthalpies -538.446385 Eh
Sum of electronic and thermal Free Energies -538.503413 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8210 1.2423 1.4175 2.6208

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2138 -75.2346 -83.6982 -4.1894 -1.4160 1.2938

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