GENERAL INFO

Title: 000075467
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49052
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 17 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: -483.436105133 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7950 0.9012 -0.1687 1.2135

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5117 -72.2458 -74.0379 -0.2622 -1.7136 -2.6315

JOB |

Energies

Energy Value Units
SCF Done: -483.436116997 Eh
Zero-point correction 0.254186 Eh
Thermal correction to Energy 0.267083 Eh
Thermal correction to Enthalpy 0.268027 Eh
Thermal correction to Gibbs Free Energy 0.213049 Eh
Sum of electronic and zero-point Energies -483.181931 Eh
Sum of electronic and thermal Energies -483.169034 Eh
Sum of electronic and thermal Enthalpies -483.168090 Eh
Sum of electronic and thermal Free Energies -483.223068 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7595 -0.7879 -0.5249 1.2137

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9272 -70.4786 -75.8577 -0.8010 1.4754 0.7860

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