GENERAL INFO

Title: 000079653
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51235
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 21 N 1 O 2
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: -750.264776047 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4705 -1.3327 0.2543 2.8186

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6002 -107.2871 -107.2344 -7.5623 0.8059 2.9049

JOB |

Energies

Energy Value Units
SCF Done: -750.264694947 Eh
Zero-point correction 0.321882 Eh
Thermal correction to Energy 0.340769 Eh
Thermal correction to Enthalpy 0.341713 Eh
Thermal correction to Gibbs Free Energy 0.272444 Eh
Sum of electronic and zero-point Energies -749.942813 Eh
Sum of electronic and thermal Energies -749.923926 Eh
Sum of electronic and thermal Enthalpies -749.922982 Eh
Sum of electronic and thermal Free Energies -749.992251 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4476 1.3964 0.0524 2.8184

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5863 -108.1627 -106.5826 -6.8205 -0.5437 -2.6130

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