GENERAL INFO

Title: 000064400
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40041
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 19 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: -484.631783936 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4178 -0.9650 -0.2347 1.0774

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1823 -74.9201 -74.3777 2.1743 0.1236 -1.7767

JOB |

Energies

Energy Value Units
SCF Done: -484.631808161 Eh
Zero-point correction 0.282143 Eh
Thermal correction to Energy 0.292419 Eh
Thermal correction to Enthalpy 0.293363 Eh
Thermal correction to Gibbs Free Energy 0.247336 Eh
Sum of electronic and zero-point Energies -484.349665 Eh
Sum of electronic and thermal Energies -484.339389 Eh
Sum of electronic and thermal Enthalpies -484.338445 Eh
Sum of electronic and thermal Free Energies -484.384472 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4117 -0.9796 -0.1781 1.0774

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2494 -75.0868 -74.1997 2.1388 -0.0176 -1.7904

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