GENERAL INFO

Title: 000068906
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43012
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 31 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: -719.155775716 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7490 -0.1831 -1.4275 2.2650

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5408 -110.2582 -106.0582 -3.5265 -10.1872 2.1040

JOB |

Energies

Energy Value Units
SCF Done: -719.155722732 Eh
Zero-point correction 0.437344 Eh
Thermal correction to Energy 0.458365 Eh
Thermal correction to Enthalpy 0.459309 Eh
Thermal correction to Gibbs Free Energy 0.385454 Eh
Sum of electronic and zero-point Energies -718.718378 Eh
Sum of electronic and thermal Energies -718.697358 Eh
Sum of electronic and thermal Enthalpies -718.696414 Eh
Sum of electronic and thermal Free Energies -718.770269 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7467 -0.0366 -1.4415 2.2650

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5625 -110.6822 -105.6898 -2.4723 -10.5829 1.5711

Report data Creative Commons License
This HTML file Creative Commons License