GENERAL INFO

Title: 000067155
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41462
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -447.764834938 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2142 0.0470 0.7766 0.8069

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7564 -70.1659 -72.0130 0.4074 -1.4714 -0.5844

JOB |

Energies

Energy Value Units
SCF Done: -447.764824789 Eh
Zero-point correction 0.293208 Eh
Thermal correction to Energy 0.306714 Eh
Thermal correction to Enthalpy 0.307658 Eh
Thermal correction to Gibbs Free Energy 0.251126 Eh
Sum of electronic and zero-point Energies -447.471617 Eh
Sum of electronic and thermal Energies -447.458111 Eh
Sum of electronic and thermal Enthalpies -447.457166 Eh
Sum of electronic and thermal Free Energies -447.513699 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2181 -0.0838 0.7722 0.8068

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7021 -70.2249 -72.0024 0.3306 1.5363 0.6490

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