GENERAL INFO

Title: 000118353
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93120
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 25 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: -488.196161034 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9726 0.1394 -0.2900 1.0244

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4796 -80.1762 -79.7497 -0.4594 0.2557 0.5781

JOB |

Energies

Energy Value Units
SCF Done: -488.196206370 Eh
Zero-point correction 0.339189 Eh
Thermal correction to Energy 0.355452 Eh
Thermal correction to Enthalpy 0.356396 Eh
Thermal correction to Gibbs Free Energy 0.297615 Eh
Sum of electronic and zero-point Energies -487.857018 Eh
Sum of electronic and thermal Energies -487.840755 Eh
Sum of electronic and thermal Enthalpies -487.839810 Eh
Sum of electronic and thermal Free Energies -487.898591 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9394 0.0493 -0.4073 1.0251

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4883 -79.9608 -79.9307 -0.5054 0.0494 0.6649

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