GENERAL INFO

Title: 000061571
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44787
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: -447.764699958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0795 -0.3374 -0.6438 0.7312

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1328 -70.1663 -72.4493 0.2007 0.8356 -1.2223

JOB |

Energies

Energy Value Units
SCF Done: -447.764645320 Eh
Zero-point correction 0.294183 Eh
Thermal correction to Energy 0.306861 Eh
Thermal correction to Enthalpy 0.307806 Eh
Thermal correction to Gibbs Free Energy 0.255222 Eh
Sum of electronic and zero-point Energies -447.470462 Eh
Sum of electronic and thermal Energies -447.457784 Eh
Sum of electronic and thermal Enthalpies -447.456840 Eh
Sum of electronic and thermal Free Energies -447.509424 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0571 0.3688 0.6289 0.7312

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0841 -70.2987 -72.4122 -0.1901 -0.7154 -1.3650

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