GENERAL INFO

Title: 000047255
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30419
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: -485.820167859 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2901 -0.1136 0.5970 0.6734

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4243 -74.8339 -77.9730 -0.4563 -0.8773 0.2772

JOB |

Energies

Energy Value Units
SCF Done: -485.819976501 Eh
Zero-point correction 0.299914 Eh
Thermal correction to Energy 0.312432 Eh
Thermal correction to Enthalpy 0.313376 Eh
Thermal correction to Gibbs Free Energy 0.263109 Eh
Sum of electronic and zero-point Energies -485.520062 Eh
Sum of electronic and thermal Energies -485.507545 Eh
Sum of electronic and thermal Enthalpies -485.506601 Eh
Sum of electronic and thermal Free Energies -485.556868 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2689 0.1493 0.5999 0.6741

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5647 -74.7120 -77.9837 -0.3415 0.8331 -0.3895

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