GENERAL INFO

Title: 000027292
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18621
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 21 N 1 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: -637.066648780 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2012 -0.6701 0.2892 0.7571

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2289 -90.4546 -92.2652 1.8565 0.8263 -0.0030

JOB |

Energies

Energy Value Units
SCF Done: -637.066618932 Eh
Zero-point correction 0.312179 Eh
Thermal correction to Energy 0.328784 Eh
Thermal correction to Enthalpy 0.329728 Eh
Thermal correction to Gibbs Free Energy 0.268830 Eh
Sum of electronic and zero-point Energies -636.754440 Eh
Sum of electronic and thermal Energies -636.737835 Eh
Sum of electronic and thermal Enthalpies -636.736891 Eh
Sum of electronic and thermal Free Energies -636.797789 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1326 0.6558 -0.3538 0.7568

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1212 -90.7517 -92.0943 -1.5334 -1.2165 -0.0802

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