GENERAL INFO

Title: 000210768
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126890
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H21N
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: -599.990766658 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6216 0.4585 0.4933 0.9165

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5017 -90.9388 -90.9940 -1.7711 1.3613 2.8046

JOB |

Energies

Energy Value Units
SCF Done: -599.990794387 Eh
Zero-point correction 0.317528 Eh
Thermal correction to Energy 0.331871 Eh
Thermal correction to Enthalpy 0.332816 Eh
Thermal correction to Gibbs Free Energy 0.277064 Eh
Sum of electronic and zero-point Energies -599.673266 Eh
Sum of electronic and thermal Energies -599.658923 Eh
Sum of electronic and thermal Enthalpies -599.657979 Eh
Sum of electronic and thermal Free Energies -599.713730 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5895 0.5875 -0.3837 0.9165

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7131 -89.5920 -92.3745 1.2768 1.8326 -2.4030

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