GENERAL INFO

Title: 000201578
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119476
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -599.997211160 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8035 0.0377 -0.2902 0.8551

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6319 -94.5841 -85.8267 -0.2058 -0.1078 0.8183

JOB |

Energies

Energy Value Units
SCF Done: -599.997306069 Eh
Zero-point correction 0.318398 Eh
Thermal correction to Energy 0.333037 Eh
Thermal correction to Enthalpy 0.333981 Eh
Thermal correction to Gibbs Free Energy 0.276109 Eh
Sum of electronic and zero-point Energies -599.678908 Eh
Sum of electronic and thermal Energies -599.664269 Eh
Sum of electronic and thermal Enthalpies -599.663325 Eh
Sum of electronic and thermal Free Energies -599.721197 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7875 -0.1113 0.3130 0.8547

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4450 -94.4793 -85.9471 0.1842 0.4139 -1.2234

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