GENERAL INFO

Title: 000066016
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39729
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: -538.691413364 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7818 -1.3583 -0.1741 1.5768

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0791 -80.1172 -78.7355 -3.3262 -2.3368 -4.6994

JOB |

Energies

Energy Value Units
SCF Done: -538.691435072 Eh
Zero-point correction 0.269793 Eh
Thermal correction to Energy 0.284029 Eh
Thermal correction to Enthalpy 0.284973 Eh
Thermal correction to Gibbs Free Energy 0.226541 Eh
Sum of electronic and zero-point Energies -538.421642 Eh
Sum of electronic and thermal Energies -538.407406 Eh
Sum of electronic and thermal Enthalpies -538.406462 Eh
Sum of electronic and thermal Free Energies -538.464894 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7510 -0.8280 1.1123 1.5770

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5027 -74.7401 -84.2536 0.4191 -3.7674 0.3555

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