GENERAL INFO

Title: 000126884
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67864
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 20 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -711.418160110 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.9110 4.3949 -1.2338 13.6942

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.0945 -65.6031 -89.8107 -9.1058 3.5869 1.1032

JOB |

Energies

Energy Value Units
SCF Done: -711.418179272 Eh
Zero-point correction 0.308353 Eh
Thermal correction to Energy 0.325951 Eh
Thermal correction to Enthalpy 0.326896 Eh
Thermal correction to Gibbs Free Energy 0.260819 Eh
Sum of electronic and zero-point Energies -711.109826 Eh
Sum of electronic and thermal Energies -711.092228 Eh
Sum of electronic and thermal Enthalpies -711.091284 Eh
Sum of electronic and thermal Free Energies -711.157361 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.7022 -3.9341 0.5945 13.3108

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.2287 -66.3741 -90.0604 7.7421 -1.7375 1.7042

Report data Creative Commons License
This HTML file Creative Commons License