GENERAL INFO

Title: 000106576
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84412
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: -485.792318952 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9412 0.8055 0.7803 1.4641

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8235 -74.8593 -76.5774 3.5848 4.9040 -1.0917

JOB |

Energies

Energy Value Units
SCF Done: -485.792299503 Eh
Zero-point correction 0.300019 Eh
Thermal correction to Energy 0.313059 Eh
Thermal correction to Enthalpy 0.314004 Eh
Thermal correction to Gibbs Free Energy 0.262307 Eh
Sum of electronic and zero-point Energies -485.492280 Eh
Sum of electronic and thermal Energies -485.479240 Eh
Sum of electronic and thermal Enthalpies -485.478296 Eh
Sum of electronic and thermal Free Energies -485.529992 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9689 -0.6591 -0.8772 1.4638

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1227 -74.4844 -76.5575 -2.6486 -5.2119 -0.6040

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