GENERAL INFO

Title: 000183852
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113066
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: -730.461421241 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6686 4.5181 -0.6322 4.6109

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8375 -100.5239 -108.2589 -14.8730 2.6366 -0.7688

JOB |

Energies

Energy Value Units
SCF Done: -730.461442466 Eh
Zero-point correction 0.334912 Eh
Thermal correction to Energy 0.354351 Eh
Thermal correction to Enthalpy 0.355295 Eh
Thermal correction to Gibbs Free Energy 0.286480 Eh
Sum of electronic and zero-point Energies -730.126531 Eh
Sum of electronic and thermal Energies -730.107092 Eh
Sum of electronic and thermal Enthalpies -730.106147 Eh
Sum of electronic and thermal Free Energies -730.174962 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7449 4.5182 0.5393 4.6108

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3675 -101.5078 -108.2573 14.5560 2.5108 0.6099

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