GENERAL INFO

Title: 000143746
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77712
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 22 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: -541.058260943 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1048 -0.1708 0.2258 0.3019

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0703 -79.2178 -85.0729 -0.0951 -1.4279 -0.4420

JOB |

Energies

Energy Value Units
SCF Done: -541.058257512 Eh
Zero-point correction 0.319796 Eh
Thermal correction to Energy 0.332391 Eh
Thermal correction to Enthalpy 0.333336 Eh
Thermal correction to Gibbs Free Energy 0.281451 Eh
Sum of electronic and zero-point Energies -540.738461 Eh
Sum of electronic and thermal Energies -540.725866 Eh
Sum of electronic and thermal Enthalpies -540.724922 Eh
Sum of electronic and thermal Free Energies -540.776806 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1077 -0.1766 0.2199 0.3019

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0077 -79.2032 -85.1547 -0.0437 -1.2655 -0.3345

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