GENERAL INFO

Title: 000078623
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52968
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 29 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: -716.989867341 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5430 -0.4453 0.4082 0.8122

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8363 -97.9378 -103.8118 -1.6490 -2.8737 -1.4977

JOB |

Energies

Energy Value Units
SCF Done: -716.989858916 Eh
Zero-point correction 0.401925 Eh
Thermal correction to Energy 0.423611 Eh
Thermal correction to Enthalpy 0.424555 Eh
Thermal correction to Gibbs Free Energy 0.351536 Eh
Sum of electronic and zero-point Energies -716.587933 Eh
Sum of electronic and thermal Energies -716.566248 Eh
Sum of electronic and thermal Enthalpies -716.565304 Eh
Sum of electronic and thermal Free Energies -716.638323 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5685 0.4393 -0.3792 0.8124

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7695 -97.7473 -104.0669 1.4186 2.8740 -1.2566

Report data Creative Commons License
This HTML file Creative Commons License