GENERAL INFO

Title: 000234358
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135959
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H21N
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: -485.743926466 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1184 0.0021 0.7696 0.7787

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8695 -75.5959 -78.2905 0.0153 1.3964 0.0905

JOB |

Energies

Energy Value Units
SCF Done: -485.743913911 Eh
Zero-point correction 0.294006 Eh
Thermal correction to Energy 0.310029 Eh
Thermal correction to Enthalpy 0.310973 Eh
Thermal correction to Gibbs Free Energy 0.248942 Eh
Sum of electronic and zero-point Energies -485.449908 Eh
Sum of electronic and thermal Energies -485.433885 Eh
Sum of electronic and thermal Enthalpies -485.432941 Eh
Sum of electronic and thermal Free Energies -485.494972 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0860 -0.0120 0.7738 0.7786

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0193 -75.5977 -78.1461 0.0807 1.8301 0.1067

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