GENERAL INFO

Title: 000046830
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30788
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 21 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: -485.816413192 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0892 0.4148 -0.5441 0.6900

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9244 -77.0969 -77.6394 0.7622 -0.9739 1.7491

JOB |

Energies

Energy Value Units
SCF Done: -485.816353624 Eh
Zero-point correction 0.300141 Eh
Thermal correction to Energy 0.312560 Eh
Thermal correction to Enthalpy 0.313505 Eh
Thermal correction to Gibbs Free Energy 0.263779 Eh
Sum of electronic and zero-point Energies -485.516212 Eh
Sum of electronic and thermal Energies -485.503793 Eh
Sum of electronic and thermal Enthalpies -485.502849 Eh
Sum of electronic and thermal Free Energies -485.552574 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0849 -0.3825 0.5679 0.6900

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9188 -76.9051 -77.8600 -0.7014 1.0324 1.7196

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