GENERAL INFO

Title: 000144587
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77093
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: -485.824559755 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1507 0.7024 -0.2229 0.7522

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6528 -77.3161 -75.0914 0.3793 -0.1054 0.8606

JOB |

Energies

Energy Value Units
SCF Done: -485.824558207 Eh
Zero-point correction 0.302788 Eh
Thermal correction to Energy 0.314845 Eh
Thermal correction to Enthalpy 0.315789 Eh
Thermal correction to Gibbs Free Energy 0.265050 Eh
Sum of electronic and zero-point Energies -485.521771 Eh
Sum of electronic and thermal Energies -485.509713 Eh
Sum of electronic and thermal Enthalpies -485.508769 Eh
Sum of electronic and thermal Free Energies -485.559508 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1771 0.7061 0.1901 0.7524

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6694 -77.3849 -75.0331 -0.4344 -0.0844 -0.7792

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