GENERAL INFO

Title: 000181775
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105945
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: -484.607158313 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6401 0.3310 -0.6447 0.9670

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4066 -71.9598 -74.9630 0.6347 3.3643 1.0079

JOB |

Energies

Energy Value Units
SCF Done: -484.607183484 Eh
Zero-point correction 0.277064 Eh
Thermal correction to Energy 0.289528 Eh
Thermal correction to Enthalpy 0.290472 Eh
Thermal correction to Gibbs Free Energy 0.240198 Eh
Sum of electronic and zero-point Energies -484.330120 Eh
Sum of electronic and thermal Energies -484.317655 Eh
Sum of electronic and thermal Enthalpies -484.316711 Eh
Sum of electronic and thermal Free Energies -484.366986 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6633 -0.3091 0.6319 0.9668

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5100 -71.8835 -74.8044 -0.7205 -2.9203 0.9293

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