GENERAL INFO

Title: 000081742
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52766
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 25 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: -488.222284914 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2798 -0.6431 1.0396 1.2541

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4397 -80.5471 -78.0645 -5.3050 7.6214 1.9809

JOB |

Energies

Energy Value Units
SCF Done: -488.222269930 Eh
Zero-point correction 0.342086 Eh
Thermal correction to Energy 0.358942 Eh
Thermal correction to Enthalpy 0.359886 Eh
Thermal correction to Gibbs Free Energy 0.295896 Eh
Sum of electronic and zero-point Energies -487.880184 Eh
Sum of electronic and thermal Energies -487.863328 Eh
Sum of electronic and thermal Enthalpies -487.862384 Eh
Sum of electronic and thermal Free Energies -487.926374 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2856 0.6078 1.0591 1.2540

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3562 -80.4108 -78.3203 -5.0329 -7.7823 -2.0988

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