GENERAL INFO

Title: 000093644
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65010
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: -485.794623151 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1298 0.2415 0.8029 1.4069

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4326 -74.7671 -75.2525 0.0680 3.6241 0.9672

JOB |

Energies

Energy Value Units
SCF Done: -485.794619089 Eh
Zero-point correction 0.299000 Eh
Thermal correction to Energy 0.311581 Eh
Thermal correction to Enthalpy 0.312526 Eh
Thermal correction to Gibbs Free Energy 0.261815 Eh
Sum of electronic and zero-point Energies -485.495619 Eh
Sum of electronic and thermal Energies -485.483038 Eh
Sum of electronic and thermal Enthalpies -485.482094 Eh
Sum of electronic and thermal Free Energies -485.532804 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1724 -0.2259 0.7444 1.4070

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7811 -74.8487 -74.8505 0.0386 -2.9920 -0.9234

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