GENERAL INFO

Title: 000018724
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13326
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: -485.828908712 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0877 -0.0025 -0.6918 0.6973

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9304 -74.8649 -77.0905 -0.0007 0.5430 -0.0050

JOB |

Energies

Energy Value Units
SCF Done: -485.828908259 Eh
Zero-point correction 0.303228 Eh
Thermal correction to Energy 0.314028 Eh
Thermal correction to Enthalpy 0.314973 Eh
Thermal correction to Gibbs Free Energy 0.267381 Eh
Sum of electronic and zero-point Energies -485.525680 Eh
Sum of electronic and thermal Energies -485.514880 Eh
Sum of electronic and thermal Enthalpies -485.513936 Eh
Sum of electronic and thermal Free Energies -485.561527 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0865 -0.0025 0.6919 0.6973

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9285 -74.8649 -77.1095 0.0007 0.5402 0.0053

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