GENERAL INFO

Title: 000027732
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18329
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: -486.985167367 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8797 0.5993 0.2885 1.1028

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5406 -78.2207 -77.0641 2.4553 0.0296 -0.2191

JOB |

Energies

Energy Value Units
SCF Done: -486.985154569 Eh
Zero-point correction 0.318865 Eh
Thermal correction to Energy 0.334264 Eh
Thermal correction to Enthalpy 0.335208 Eh
Thermal correction to Gibbs Free Energy 0.275658 Eh
Sum of electronic and zero-point Energies -486.666289 Eh
Sum of electronic and thermal Energies -486.650891 Eh
Sum of electronic and thermal Enthalpies -486.649947 Eh
Sum of electronic and thermal Free Energies -486.709496 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8877 0.5758 -0.3116 1.1030

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7239 -78.1621 -77.0691 -2.4804 0.1285 0.2506

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