GENERAL INFO

Title: 000041751
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27208
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -448.976293401 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2354 0.9607 0.6851 1.2032

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3393 -72.1756 -74.4450 -3.0920 -1.5471 -2.4449

JOB |

Energies

Energy Value Units
SCF Done: -448.976300639 Eh
Zero-point correction 0.312676 Eh
Thermal correction to Energy 0.328139 Eh
Thermal correction to Enthalpy 0.329083 Eh
Thermal correction to Gibbs Free Energy 0.269448 Eh
Sum of electronic and zero-point Energies -448.663624 Eh
Sum of electronic and thermal Energies -448.648161 Eh
Sum of electronic and thermal Enthalpies -448.647217 Eh
Sum of electronic and thermal Free Energies -448.706852 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2406 -0.9534 -0.6934 1.2032

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3074 -72.1693 -74.5182 3.0696 1.5609 -2.4573

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