GENERAL INFO

Title: 000273855
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170274
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H23N
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: -448.953719443 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2861 0.8817 -0.1352 0.9367

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3488 -74.2446 -71.9102 -1.8262 0.5574 1.1354

JOB |

Energies

Energy Value Units
SCF Done: -448.953718803 Eh
Zero-point correction 0.312775 Eh
Thermal correction to Energy 0.327994 Eh
Thermal correction to Enthalpy 0.328938 Eh
Thermal correction to Gibbs Free Energy 0.269942 Eh
Sum of electronic and zero-point Energies -448.640944 Eh
Sum of electronic and thermal Energies -448.625725 Eh
Sum of electronic and thermal Enthalpies -448.624781 Eh
Sum of electronic and thermal Free Energies -448.683777 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3127 -0.8652 -0.1758 0.9366

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2430 -74.2644 -71.9944 -1.7246 -0.6057 -1.2253

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