GENERAL INFO

Title: 000053231
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33486
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 22 N 2 O 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: -730.451318010 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5294 -2.5976 1.2928 5.3791

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0405 -100.4246 -108.0067 -6.8941 1.0520 1.3011

JOB |

Energies

Energy Value Units
SCF Done: -730.451306626 Eh
Zero-point correction 0.335327 Eh
Thermal correction to Energy 0.354235 Eh
Thermal correction to Enthalpy 0.355179 Eh
Thermal correction to Gibbs Free Energy 0.287464 Eh
Sum of electronic and zero-point Energies -730.115980 Eh
Sum of electronic and thermal Energies -730.097072 Eh
Sum of electronic and thermal Enthalpies -730.096128 Eh
Sum of electronic and thermal Free Energies -730.163843 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4459 2.5737 1.5934 5.3785

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8882 -100.1219 -108.1260 -6.3623 -1.7034 -0.4524

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