GENERAL INFO

Title: 000057940
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35641
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 23 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: -486.990313091 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5730 -0.0364 0.5884 0.8221

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2691 -75.4858 -79.3190 -1.2955 0.0528 -0.1513

JOB |

Energies

Energy Value Units
SCF Done: -486.990344005 Eh
Zero-point correction 0.317413 Eh
Thermal correction to Energy 0.333506 Eh
Thermal correction to Enthalpy 0.334451 Eh
Thermal correction to Gibbs Free Energy 0.273010 Eh
Sum of electronic and zero-point Energies -486.672931 Eh
Sum of electronic and thermal Energies -486.656838 Eh
Sum of electronic and thermal Enthalpies -486.655893 Eh
Sum of electronic and thermal Free Energies -486.717334 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5757 -0.0040 0.5869 0.8221

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2837 -75.5847 -79.2990 -1.2771 0.2296 -0.4219

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